2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid

C21H26N2O3 — CID 139801207

IUPAC2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
SMILESCCCC(CCC)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H26N2O3/c1-3-9-15(10-4-2)22-18-13-7-5-11-16(18)20(24)23-19-14-8-6-12-17(19)21(25)26/h5-8,11-15,22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMUTPCESVSJUVTP-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.02
Rot. Bonds9

About 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid

2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid (PubChem CID 139801207) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
PubChem CID139801207
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
SMILESCCCC(CCC)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H26N2O3/c1-3-9-15(10-4-2)22-18-13-7-5-11-16(18)20(24)23-19-14-8-6-12-17(19)21(25)26/h5-8,11-15,22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMUTPCESVSJUVTP-UHFFFAOYSA-N
XLogP5.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hexan-3-ylamino)benzoic acid
CID 62230532
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-[[2-(ethylamino)benzoyl]amino]benzoic acid
CID 14221255
2-[[2-(methylamino)benzoyl]amino]benzoic acid
CID 12819847
2-[(2-ethylsulfanylbenzoyl)amino]benzoic acid
CID 17204466
2-[[2-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 4949321
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-[(2-acetylbenzoyl)amino]benzoic acid
CID 71162267
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
CID 143542706
2-(1-hydroxypropylamino)benzoic acid
CID 19907036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid (CID 139801207) is 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid is CCCC(CCC)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid?
The InChIKey is MUTPCESVSJUVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-9-15(10-4-2)22-18-13-7-5-11-16(18)20(24)23-19-14-8-6-12-17(19)21(25)26/h5-8,11-15,22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid?
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 139801207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).