N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide

C12H16N4O2 — CID 55134304

IUPACN-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESNc1cccc(NC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C12H16N4O2/c13-9-2-1-3-10(8-9)15-12(18)16-6-4-11(17)14-5-7-16/h1-3,8H,4-7,13H2,(H,14,17)(H,15,18)
InChIKeyNNYKZNPRMXZLQE-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.62
Rot. Bonds1

About N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide

N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 55134304) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID55134304
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESNc1cccc(NC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C12H16N4O2/c13-9-2-1-3-10(8-9)15-12(18)16-6-4-11(17)14-5-7-16/h1-3,8H,4-7,13H2,(H,14,17)(H,15,18)
InChIKeyNNYKZNPRMXZLQE-UHFFFAOYSA-N
XLogP0.62
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60969059
N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 62997925
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
N-(3-aminophenyl)-4,4-dimethylpiperidine-1-carboxamide
CID 55156325
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
N-(3-aminophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110482254
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63112031
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97076609

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide (CID 55134304) is N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide is Nc1cccc(NC(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is NNYKZNPRMXZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-9-2-1-3-10(8-9)15-12(18)16-6-4-11(17)14-5-7-16/h1-3,8H,4-7,13H2,(H,14,17)(H,15,18).
What are the key properties of N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 248.29 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55134304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).