3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C23H30N2O4 — CID 91334936

IUPAC3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OC)c1
InChIInChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)19-9-7-8-18(16-19)20-12-10-17(11-13-22(26)27)15-21(20)29-3/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyDADDZYKHYRVJAK-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.72
Rot. Bonds10

About 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 91334936) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID91334936
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OC)c1
InChIInChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)19-9-7-8-18(16-19)20-12-10-17(11-13-22(26)27)15-21(20)29-3/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyDADDZYKHYRVJAK-UHFFFAOYSA-N
XLogP4.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.72
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-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
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-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 69114201
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 67272128
(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 91334936) is 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OC)c1.
What is the InChIKey of 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is DADDZYKHYRVJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)19-9-7-8-18(16-19)20-12-10-17(11-13-22(26)27)15-21(20)29-3/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 91334936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).