3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

C31H44N2O4 — CID 11620421

IUPAC3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCC2CCCCC2)c1
InChIInChI=1S/C31H44N2O4/c1-3-4-5-6-10-20-32-31(36)33(2)27-15-11-14-26(22-27)28-18-16-24(17-19-30(34)35)21-29(28)37-23-25-12-8-7-9-13-25/h11,14-16,18,21-22,25H,3-10,12-13,17,19-20,23H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyIHGFQQWGBWZCTK-UHFFFAOYSA-N
MW508.70 g/mol
LogP7.45
Rot. Bonds14

About 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11620421) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11620421
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCC2CCCCC2)c1
InChIInChI=1S/C31H44N2O4/c1-3-4-5-6-10-20-32-31(36)33(2)27-15-11-14-26(22-27)28-18-16-24(17-19-30(34)35)21-29(28)37-23-25-12-8-7-9-13-25/h11,14-16,18,21-22,25H,3-10,12-13,17,19-20,23H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyIHGFQQWGBWZCTK-UHFFFAOYSA-N
XLogP7.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 69114201
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
CID 10256573
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 67272128

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 11620421) is 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is IHGFQQWGBWZCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-3-4-5-6-10-20-32-31(36)33(2)27-15-11-14-26(22-27)28-18-16-24(17-19-30(34)35)21-29(28)37-23-25-12-8-7-9-13-25/h11,14-16,18,21-22,25H,3-10,12-13,17,19-20,23H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 508.70 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11620421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).