Emapunil

CAT: 0926-BJA95404-01Size: 0.05 gDry Ice: NoHazardous: No

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CAT#:0926-BJA95404-01Size:0.05 g

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CAS Number

226954-04-7

MDL Number

MFCD07772312

Smiles

CCN (CC1=CC=CC=C1) C (=O) CN2C3=NC (=NC=C3N (C2=O) C) C4=CC=CC=C4

Molecular Formula

C23H23N5O2

Molecular Weight

401.46 g/mol

Controlled

Chemical Information

Emapunil

Emapunil is an organic molecular entity. It has a role as an anxiolytic drug.

CAS Number	226954-04-7
PubChem CID	6433109
IUPAC Name	N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
Molecular Formula	C23H23N5O2
Molecular Weight	401.5
XLogP	2.6
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	602

SMILES

CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4

InChI

InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

InChIKey

NBMBIEOUVBHEBM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 226954-04-7

CID: 6433109

Formula: C23H23N5O2

MW: 401.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	401.5
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	401.18517499
Monoisotopic Mass	401.18517499
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	602
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes