3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid

C25H32N2O3 — CID 67272551

IUPAC3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCNC(=O)N(CC)c1cccc(-c2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O3/c1-3-5-6-7-8-18-26-25(30)27(4-2)23-11-9-10-22(19-23)21-15-12-20(13-16-21)14-17-24(28)29/h9-17,19H,3-8,18H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyBRVMGQRCIGUWQJ-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.96
Rot. Bonds11

About 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid

3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid (PubChem CID 67272551) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
PubChem CID67272551
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCNC(=O)N(CC)c1cccc(-c2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O3/c1-3-5-6-7-8-18-26-25(30)27(4-2)23-11-9-10-22(19-23)21-15-12-20(13-16-21)14-17-24(28)29/h9-17,19H,3-8,18H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyBRVMGQRCIGUWQJ-UHFFFAOYSA-N
XLogP5.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid (CID 67272551) is 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid is CCCCCCCNC(=O)N(CC)c1cccc(-c2ccc(C=CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is BRVMGQRCIGUWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-5-6-7-8-18-26-25(30)27(4-2)23-11-9-10-22(19-23)21-15-12-20(13-16-21)14-17-24(28)29/h9-17,19H,3-8,18H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 408.54 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67272551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).