3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid

C30H36N2O4 — CID 10254940

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(Oc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-3-4-5-6-10-20-31-30(35)32(2)26-13-11-12-25(22-26)24-18-16-23(17-19-24)21-28(29(33)34)36-27-14-8-7-9-15-27/h7-9,11-19,22,28H,3-6,10,20-21H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyAAVMIOBJBLRRQJ-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.54
Rot. Bonds13

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid (PubChem CID 10254940) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
PubChem CID10254940
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(Oc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-3-4-5-6-10-20-31-30(35)32(2)26-13-11-12-25(22-26)24-18-16-23(17-19-24)21-28(29(33)34)36-27-14-8-7-9-15-27/h7-9,11-19,22,28H,3-6,10,20-21H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyAAVMIOBJBLRRQJ-UHFFFAOYSA-N
XLogP6.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.54
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-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
CID 10256573
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91352781

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid (CID 10254940) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(Oc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid?
The InChIKey is AAVMIOBJBLRRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-3-4-5-6-10-20-31-30(35)32(2)26-13-11-12-25(22-26)24-18-16-23(17-19-24)21-28(29(33)34)36-27-14-8-7-9-15-27/h7-9,11-19,22,28H,3-6,10,20-21H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid has a molecular weight of 488.63 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 10254940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).