3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

C23H26N2O3 — CID 4710699

IUPAC3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCCCCOc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C23H26N2O3/c1-4-5-13-28-21-12-11-18(15-22(21)27-3)14-20(16-24)23(26)25-17(2)19-9-7-6-8-10-19/h6-12,14-15,17H,4-5,13H2,1-3H3,(H,25,26)
InChIKeyLXTNBOVIWDSNHR-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.66
Rot. Bonds9

About 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 4710699) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID4710699
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCCCCOc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C23H26N2O3/c1-4-5-13-28-21-12-11-18(15-22(21)27-3)14-20(16-24)23(26)25-17(2)19-9-7-6-8-10-19/h6-12,14-15,17H,4-5,13H2,1-3H3,(H,25,26)
InChIKeyLXTNBOVIWDSNHR-UHFFFAOYSA-N
XLogP4.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237890
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27114193
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 4710699) is 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide is CCCCOc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1OC.
What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is LXTNBOVIWDSNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-5-13-28-21-12-11-18(15-22(21)27-3)14-20(16-24)23(26)25-17(2)19-9-7-6-8-10-19/h6-12,14-15,17H,4-5,13H2,1-3H3,(H,25,26).
What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 4710699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).