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

C27H36N2O4 — CID 67304404

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
SMILESC=CCOC(Cc1ccc(-c2cccc(N(C)C(=O)NCCCCCCC)c2)cc1)C(=O)O
InChIInChI=1S/C27H36N2O4/c1-4-6-7-8-9-17-28-27(32)29(3)24-12-10-11-23(20-24)22-15-13-21(14-16-22)19-25(26(30)31)33-18-5-2/h5,10-16,20,25H,2,4,6-9,17-19H2,1,3H3,(H,28,32)(H,30,31)
InChIKeyVVTDIKNOGJMRSI-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.67
Rot. Bonds14

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

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid (PubChem CID 67304404) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
PubChem CID67304404
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
SMILESC=CCOC(Cc1ccc(-c2cccc(N(C)C(=O)NCCCCCCC)c2)cc1)C(=O)O
InChIInChI=1S/C27H36N2O4/c1-4-6-7-8-9-17-28-27(32)29(3)24-12-10-11-23(20-24)22-15-13-21(14-16-22)19-25(26(30)31)33-18-5-2/h5,10-16,20,25H,2,4,6-9,17-19H2,1,3H3,(H,28,32)(H,30,31)
InChIKeyVVTDIKNOGJMRSI-UHFFFAOYSA-N
XLogP5.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
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-[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
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid (CID 67304404) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid is C=CCOC(Cc1ccc(-c2cccc(N(C)C(=O)NCCCCCCC)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid?
The InChIKey is VVTDIKNOGJMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-6-7-8-9-17-28-27(32)29(3)24-12-10-11-23(20-24)22-15-13-21(14-16-22)19-25(26(30)31)33-18-5-2/h5,10-16,20,25H,2,4,6-9,17-19H2,1,3H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid has a molecular weight of 452.60 g/mol, XLogP of 5.67, 14 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-prop-2-enoxypropanoic acid is sourced from PubChem (CID 67304404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).