3-(7-aminoheptanoylamino)benzoic acid

C14H20N2O3 — CID 61157847

IUPAC3-(7-aminoheptanoylamino)benzoic acid
SMILESNCCCCCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c15-9-4-2-1-3-8-13(17)16-12-7-5-6-11(10-12)14(18)19/h5-7,10H,1-4,8-9,15H2,(H,16,17)(H,18,19)
InChIKeyAAIOXUBHKPSLAC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds8

About 3-(7-aminoheptanoylamino)benzoic acid

3-(7-aminoheptanoylamino)benzoic acid (PubChem CID 61157847) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(7-aminoheptanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(7-aminoheptanoylamino)benzoic acid
PubChem CID61157847
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(7-aminoheptanoylamino)benzoic acid
SMILESNCCCCCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c15-9-4-2-1-3-8-13(17)16-12-7-5-6-11(10-12)14(18)19/h5-7,10H,1-4,8-9,15H2,(H,16,17)(H,18,19)
InChIKeyAAIOXUBHKPSLAC-UHFFFAOYSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
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

3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
CID 119670373
5-(6-aminohexanoylamino)-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 143593017
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 175899905
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
7-amino-N-(4-anilinophenyl)heptanamide
CID 119676142
3-(heptanoylamino)benzamide
CID 54789184
7-amino-N-[3-(azepan-1-yl)phenyl]heptanamide
CID 119892117
4-amino-N-[3-(hydroxymethyl)phenyl]butanamide
CID 43707512
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
4-(6-aminohexanoylamino)benzamide
CID 24702559

Frequently Asked Questions

What is the IUPAC name of 3-(7-aminoheptanoylamino)benzoic acid?
The IUPAC name of 3-(7-aminoheptanoylamino)benzoic acid (CID 61157847) is 3-(7-aminoheptanoylamino)benzoic acid.
What is the SMILES notation for 3-(7-aminoheptanoylamino)benzoic acid?
The canonical SMILES for 3-(7-aminoheptanoylamino)benzoic acid is NCCCCCCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(7-aminoheptanoylamino)benzoic acid?
The InChIKey is AAIOXUBHKPSLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-9-4-2-1-3-8-13(17)16-12-7-5-6-11(10-12)14(18)19/h5-7,10H,1-4,8-9,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-(7-aminoheptanoylamino)benzoic acid?
3-(7-aminoheptanoylamino)benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-aminoheptanoylamino)benzoic acid is sourced from PubChem (CID 61157847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).