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

C14H19N3O3 — CID 61193391

IUPAC2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESCN1CCCN(C(=O)Nc2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H19N3O3/c1-16-7-4-8-17(10-9-16)14(20)15-12-6-3-2-5-11(12)13(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyJPUGLHJLKOVUAK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.55
Rot. Bonds2

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

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 61193391) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID61193391
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESCN1CCCN(C(=O)Nc2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H19N3O3/c1-16-7-4-8-17(10-9-16)14(20)15-12-6-3-2-5-11(12)13(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyJPUGLHJLKOVUAK-UHFFFAOYSA-N
XLogP1.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
N-(2-acetylphenyl)pyrrolidine-1-carboxamide
CID 112724111
2-(1,3-dihydroisoindole-2-carbonylamino)benzoic acid
CID 62230167
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid
CID 69297960
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide
CID 75407410
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid
CID 69295483

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 61193391) is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid is CN1CCCN(C(=O)Nc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is JPUGLHJLKOVUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-7-4-8-17(10-9-16)14(20)15-12-6-3-2-5-11(12)13(18)19/h2-3,5-6H,4,7-10H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61193391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).