N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C20H23N3O2 — CID 21414275

IUPACN-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCCCNC(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-2-3-13-21-20(25)23-14-18(24)22-17-12-8-7-11-16(17)19(23)15-9-5-4-6-10-15/h4-12,19H,2-3,13-14H2,1H3,(H,21,25)(H,22,24)
InChIKeyCPJLFEPKUPGAOX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.54
Rot. Bonds4

About N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 21414275) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID21414275
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCCCNC(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-2-3-13-21-20(25)23-14-18(24)22-17-12-8-7-11-16(17)19(23)15-9-5-4-6-10-15/h4-12,19H,2-3,13-14H2,1H3,(H,21,25)(H,22,24)
InChIKeyCPJLFEPKUPGAOX-UHFFFAOYSA-N
XLogP3.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 21414275) is N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CCCCNC(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1.
What is the InChIKey of N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is CPJLFEPKUPGAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-3-13-21-20(25)23-14-18(24)22-17-12-8-7-11-16(17)19(23)15-9-5-4-6-10-15/h4-12,19H,2-3,13-14H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 21414275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).