5-(7-aminoheptanoylamino)-2-methylbenzoic acid

C15H22N2O3 — CID 63652626

IUPAC5-(7-aminoheptanoylamino)-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)CCCCCCN)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11-7-8-12(10-13(11)15(19)20)17-14(18)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyMCIDEVSWWHITEB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.54
Rot. Bonds8

About 5-(7-aminoheptanoylamino)-2-methylbenzoic acid

5-(7-aminoheptanoylamino)-2-methylbenzoic acid (PubChem CID 63652626) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(7-aminoheptanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(7-aminoheptanoylamino)-2-methylbenzoic acid
PubChem CID63652626
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-(7-aminoheptanoylamino)-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)CCCCCCN)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11-7-8-12(10-13(11)15(19)20)17-14(18)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyMCIDEVSWWHITEB-UHFFFAOYSA-N
XLogP2.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
6-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 24704997
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
7-amino-N-(3-bromo-4-methylphenyl)heptanamide;hydrochloride
CID 119704606
2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
CID 119255213
6-amino-N-[2-methyl-5-(propanoylamino)phenyl]hexanamide
CID 43700728
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
7-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]heptanamide
CID 119780750
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
5-(6-aminohexanoylamino)-2-chlorobenzamide
CID 43707251

Frequently Asked Questions

What is the IUPAC name of 5-(7-aminoheptanoylamino)-2-methylbenzoic acid?
The IUPAC name of 5-(7-aminoheptanoylamino)-2-methylbenzoic acid (CID 63652626) is 5-(7-aminoheptanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(7-aminoheptanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-(7-aminoheptanoylamino)-2-methylbenzoic acid is Cc1ccc(NC(=O)CCCCCCN)cc1C(=O)O.
What is the InChIKey of 5-(7-aminoheptanoylamino)-2-methylbenzoic acid?
The InChIKey is MCIDEVSWWHITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-7-8-12(10-13(11)15(19)20)17-14(18)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-(7-aminoheptanoylamino)-2-methylbenzoic acid?
5-(7-aminoheptanoylamino)-2-methylbenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-aminoheptanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 63652626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).