2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid

C14H18N2O4 — CID 62968689

IUPAC2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
SMILESCN(C(=O)N1CCCOCC1)c1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-15(12-6-3-2-5-11(12)13(17)18)14(19)16-7-4-9-20-10-8-16/h2-3,5-6H,4,7-10H2,1H3,(H,17,18)
InChIKeyBEFDKGPVCAIAMP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.66
Rot. Bonds2

About 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid

2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid (PubChem CID 62968689) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
PubChem CID62968689
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
SMILESCN(C(=O)N1CCCOCC1)c1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-15(12-6-3-2-5-11(12)13(17)18)14(19)16-7-4-9-20-10-8-16/h2-3,5-6H,4,7-10H2,1H3,(H,17,18)
InChIKeyBEFDKGPVCAIAMP-UHFFFAOYSA-N
XLogP1.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl-(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 61186798
N-methyl-N-(2-methylphenyl)morpholine-4-carboxamide
CID 116655392
2-[(4,4-dimethylpiperidine-1-carbonyl)-methylamino]benzoic acid
CID 62932565
2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
CID 61190596
2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid
CID 115560837
methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
CID 79157661
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64693902
N-methyl-N-phenylpiperidine-1-carboxamide
CID 54133936
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
N-methyl-N-(phenylcarbamoyl)morpholine-4-carboxamide
CID 12876147
N-(3-methoxyphenyl)-N-methylmorpholine-4-carboxamide
CID 116655319

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid (CID 62968689) is 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid is CN(C(=O)N1CCCOCC1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid?
The InChIKey is BEFDKGPVCAIAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15(12-6-3-2-5-11(12)13(17)18)14(19)16-7-4-9-20-10-8-16/h2-3,5-6H,4,7-10H2,1H3,(H,17,18).
What are the key properties of 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid?
2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 62968689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).