2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide

C24H27N3O4 — CID 19172260

IUPAC2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(N)=O)cc1OC
InChIInChI=1S/C24H27N3O4/c1-3-4-5-8-13-31-21-12-11-17(15-22(21)30-2)14-18(16-25)24(29)27-20-10-7-6-9-19(20)23(26)28/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H2,26,28)(H,27,29)/b18-14+
InChIKeyWDWGUJDHHWELPA-NBVRZTHBSA-N
MW421.50 g/mol
LogP4.30
Rot. Bonds11

About 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide

2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 19172260) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
PubChem CID19172260
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(N)=O)cc1OC
InChIInChI=1S/C24H27N3O4/c1-3-4-5-8-13-31-21-12-11-17(15-22(21)30-2)14-18(16-25)24(29)27-20-10-7-6-9-19(20)23(26)28/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H2,26,28)(H,27,29)/b18-14+
InChIKeyWDWGUJDHHWELPA-NBVRZTHBSA-N
XLogP4.30
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 19174150
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide (CID 19172260) is 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(N)=O)cc1OC.
What is the InChIKey of 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is WDWGUJDHHWELPA-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-4-5-8-13-31-21-12-11-17(15-22(21)30-2)14-18(16-25)24(29)27-20-10-7-6-9-19(20)23(26)28/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H2,26,28)(H,27,29)/b18-14+.
What are the key properties of 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide?
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 421.50 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 19172260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).