2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide

C22H24N2O3 — CID 90822008

IUPAC2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-4-8-19(17-9-6-5-7-10-17)24-22(25)18(15-23)13-16-11-12-20(26-2)21(14-16)27-3/h5-7,9-14,19H,4,8H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyYCVZYKSZOXFGEI-IBGZPJMESA-N
MW364.45 g/mol
LogP4.27
Rot. Bonds8

About 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide

2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide (PubChem CID 90822008) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
PubChem CID90822008
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-4-8-19(17-9-6-5-7-10-17)24-22(25)18(15-23)13-16-11-12-20(26-2)21(14-16)27-3/h5-7,9-14,19H,4,8H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyYCVZYKSZOXFGEI-IBGZPJMESA-N
XLogP4.27
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237890
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
CID 19184409
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide (CID 90822008) is 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide is CCC[C@H](NC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The InChIKey is YCVZYKSZOXFGEI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-8-19(17-9-6-5-7-10-17)24-22(25)18(15-23)13-16-11-12-20(26-2)21(14-16)27-3/h5-7,9-14,19H,4,8H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide is sourced from PubChem (CID 90822008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).