N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C14H20N4O2 — CID 119407918

IUPACN-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCN1CCC(=O)Nc2cc(C(=O)NCCCN)ccc21
InChIInChI=1S/C14H20N4O2/c1-18-8-5-13(19)17-11-9-10(3-4-12(11)18)14(20)16-7-2-6-15/h3-4,9H,2,5-8,15H2,1H3,(H,16,20)(H,17,19)
InChIKeyPBSNQICOWYSJRE-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.54
Rot. Bonds4

About N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 119407918) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID119407918
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCN1CCC(=O)Nc2cc(C(=O)NCCCN)ccc21
InChIInChI=1S/C14H20N4O2/c1-18-8-5-13(19)17-11-9-10(3-4-12(11)18)14(20)16-7-2-6-15/h3-4,9H,2,5-8,15H2,1H3,(H,16,20)(H,17,19)
InChIKeyPBSNQICOWYSJRE-UHFFFAOYSA-N
XLogP0.54
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 136511531
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864
N-(1-amino-2-methylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119524136
1-methyl-N-[2-(methylamino)propyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 120830743
1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 154858863
N-(1-amino-2-cyclopropylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119575005
(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid
CID 120615691
2-[methyl-(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]acetic acid
CID 119346700
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 20968106
N-butyl-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485487
1-acetyl-N-(3-aminopropyl)-2,3-dihydroindole-5-carboxamide
CID 119259829
N-(5-hydroxypentyl)-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485516

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 119407918) is N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is CN1CCC(=O)Nc2cc(C(=O)NCCCN)ccc21.
What is the InChIKey of N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is PBSNQICOWYSJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-18-8-5-13(19)17-11-9-10(3-4-12(11)18)14(20)16-7-2-6-15/h3-4,9H,2,5-8,15H2,1H3,(H,16,20)(H,17,19).
What are the key properties of N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 119407918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).