2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

C14H17N3O4 — CID 63003774

IUPAC2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESCc1cc(NC(=O)N2CCNC(=O)CC2)ccc1C(=O)O
InChIInChI=1S/C14H17N3O4/c1-9-8-10(2-3-11(9)13(19)20)16-14(21)17-6-4-12(18)15-5-7-17/h2-3,8H,4-7H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyXNHFWBQYPAATPM-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.05
Rot. Bonds2

About 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 63003774) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID63003774
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESCc1cc(NC(=O)N2CCNC(=O)CC2)ccc1C(=O)O
InChIInChI=1S/C14H17N3O4/c1-9-8-10(2-3-11(9)13(19)20)16-14(21)17-6-4-12(18)15-5-7-17/h2-3,8H,4-7H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyXNHFWBQYPAATPM-UHFFFAOYSA-N
XLogP1.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 55134304
8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
CID 110200931
N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 62997925
5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63112031
N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60969059
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 61181813
4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107814149
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
N-(4-bromo-3-methylphenyl)piperazine-1-carboxamide
CID 82094622
5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774368

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 63003774) is 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is Cc1cc(NC(=O)N2CCNC(=O)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is XNHFWBQYPAATPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-8-10(2-3-11(9)13(19)20)16-14(21)17-6-4-12(18)15-5-7-17/h2-3,8H,4-7H2,1H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63003774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).