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

C14H18ClN3O3 — CID 61193508

IUPAC2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESCN1CCCN(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-17-5-2-6-18(8-7-17)14(21)16-10-3-4-12(15)11(9-10)13(19)20/h3-4,9H,2,5-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyBEUGCFOPDSIXRP-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.21
Rot. Bonds2

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

2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 61193508) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID61193508
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESCN1CCCN(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-17-5-2-6-18(8-7-17)14(21)16-10-3-4-12(15)11(9-10)13(19)20/h3-4,9H,2,5-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyBEUGCFOPDSIXRP-UHFFFAOYSA-N
XLogP2.21
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
CID 61423625
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518465
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216
N-(4-chloro-3-hydroxyphenyl)piperidine-1-carboxamide
CID 79155981
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 61193508) is 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid is CN1CCCN(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is BEUGCFOPDSIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-17-5-2-6-18(8-7-17)14(21)16-10-3-4-12(15)11(9-10)13(19)20/h3-4,9H,2,5-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid?
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 311.77 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61193508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).