N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide

C20H21N3O3 — CID 101492214

IUPACN-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccccc1)C1C(=O)Nc2ccccc2NC1=O
InChIInChI=1S/C20H21N3O3/c1-20(2,19(26)21-12-13-8-4-3-5-9-13)16-17(24)22-14-10-6-7-11-15(14)23-18(16)25/h3-11,16H,12H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyPYXNNBACLBSQBK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.54
Rot. Bonds4

About N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide

N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide (PubChem CID 101492214) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide
PubChem CID101492214
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccccc1)C1C(=O)Nc2ccccc2NC1=O
InChIInChI=1S/C20H21N3O3/c1-20(2,19(26)21-12-13-8-4-3-5-9-13)16-17(24)22-14-10-6-7-11-15(14)23-18(16)25/h3-11,16H,12H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyPYXNNBACLBSQBK-UHFFFAOYSA-N
XLogP2.54
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-methyl-2-(7-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)propanamide
CID 101492217
N-benzyl-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 795021
N-benzyl-2-methyl-2-(methylamino)propanamide
CID 62834477
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
N-benzyl-N'-tert-butyl-2,2-dimethylpropanediamide
CID 108961541
N-benzyl-2-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)acetamide
CID 177414961
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
1-benzyl-3-(2,3,3-trimethylbutan-2-yl)urea
CID 131211782
N-benzyl-2-ethyl-2-methylpentanamide
CID 135208385
N-benzyl-5,5-dimethyl-2,4-dioxohexanamide
CID 15445664

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide?
The IUPAC name of N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide (CID 101492214) is N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide.
What is the SMILES notation for N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide?
The canonical SMILES for N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide is CC(C)(C(=O)NCc1ccccc1)C1C(=O)Nc2ccccc2NC1=O.
What is the InChIKey of N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide?
The InChIKey is PYXNNBACLBSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,19(26)21-12-13-8-4-3-5-9-13)16-17(24)22-14-10-6-7-11-15(14)23-18(16)25/h3-11,16H,12H2,1-2H3,(H,21,26)(H,22,24)(H,23,25).
What are the key properties of N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide?
N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide has a molecular weight of 351.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)-2-methylpropanamide is sourced from PubChem (CID 101492214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).