2-(3-aminohexanoylamino)-4-phenylbenzoic acid

C19H22N2O3 — CID 57284160

IUPAC2-(3-aminohexanoylamino)-4-phenylbenzoic acid
SMILESCCCC(N)CC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C19H22N2O3/c1-2-6-15(20)12-18(22)21-17-11-14(9-10-16(17)19(23)24)13-7-4-3-5-8-13/h3-5,7-11,15H,2,6,12,20H2,1H3,(H,21,22)(H,23,24)
InChIKeyJYCZINWTZXIOHX-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.51
Rot. Bonds7

About 2-(3-aminohexanoylamino)-4-phenylbenzoic acid

2-(3-aminohexanoylamino)-4-phenylbenzoic acid (PubChem CID 57284160) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(3-aminohexanoylamino)-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-(3-aminohexanoylamino)-4-phenylbenzoic acid
PubChem CID57284160
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-(3-aminohexanoylamino)-4-phenylbenzoic acid
SMILESCCCC(N)CC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C19H22N2O3/c1-2-6-15(20)12-18(22)21-17-11-14(9-10-16(17)19(23)24)13-7-4-3-5-8-13/h3-5,7-11,15H,2,6,12,20H2,1H3,(H,21,22)(H,23,24)
InChIKeyJYCZINWTZXIOHX-UHFFFAOYSA-N
XLogP3.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
4-phenyl-2-(4-phenylbut-3-enoylamino)benzoic acid
CID 67344525
4-amino-2-(3-methylpentanoylamino)benzoic acid
CID 114873524
4-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63116159
2-(butanoylamino)benzoic acid;1-methyl-3-phenylbenzene
CID 143234395
2-[(3-methylpyridine-2-carbonyl)amino]-4-phenylbenzoic acid
CID 67343058
2-(2-hydroxyanilino)-4-phenylbenzoic acid
CID 68960538
2-[(2-hydroxy-3-methoxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853580
2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
CID 146620035
3-amino-N-(4-phenylphenyl)butanamide
CID 60835996
2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminohexanoylamino)-4-phenylbenzoic acid?
The IUPAC name of 2-(3-aminohexanoylamino)-4-phenylbenzoic acid (CID 57284160) is 2-(3-aminohexanoylamino)-4-phenylbenzoic acid.
What is the SMILES notation for 2-(3-aminohexanoylamino)-4-phenylbenzoic acid?
The canonical SMILES for 2-(3-aminohexanoylamino)-4-phenylbenzoic acid is CCCC(N)CC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-(3-aminohexanoylamino)-4-phenylbenzoic acid?
The InChIKey is JYCZINWTZXIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-6-15(20)12-18(22)21-17-11-14(9-10-16(17)19(23)24)13-7-4-3-5-8-13/h3-5,7-11,15H,2,6,12,20H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(3-aminohexanoylamino)-4-phenylbenzoic acid?
2-(3-aminohexanoylamino)-4-phenylbenzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminohexanoylamino)-4-phenylbenzoic acid is sourced from PubChem (CID 57284160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).