3-(7-aminoheptanoylamino)-4-methoxybenzoic acid

C15H22N2O4 — CID 63743950

IUPAC3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)CCCCCCN
InChIInChI=1S/C15H22N2O4/c1-21-13-8-7-11(15(19)20)10-12(13)17-14(18)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyJPPCRXYHVHNSFV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.24
Rot. Bonds9

About 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid

3-(7-aminoheptanoylamino)-4-methoxybenzoic acid (PubChem CID 63743950) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
PubChem CID63743950
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)CCCCCCN
InChIInChI=1S/C15H22N2O4/c1-21-13-8-7-11(15(19)20)10-12(13)17-14(18)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyJPPCRXYHVHNSFV-UHFFFAOYSA-N
XLogP2.24
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]heptanamide;dihydrochloride
CID 119866731
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
4-amino-N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119307355
7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375
7-amino-N-(2,5-difluoro-4-methoxyphenyl)heptanamide
CID 119812850
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 115453354
4-methoxy-3-(4-phenylbutanoylamino)benzamide
CID 166190408
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
4-methoxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63744788
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
3-(butanoylamino)-4-methoxybenzamide
CID 47243869

Frequently Asked Questions

What is the IUPAC name of 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid?
The IUPAC name of 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid (CID 63743950) is 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid?
The canonical SMILES for 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)CCCCCCN.
What is the InChIKey of 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid?
The InChIKey is JPPCRXYHVHNSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-13-8-7-11(15(19)20)10-12(13)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 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid?
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-aminoheptanoylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 63743950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).