(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide

C25H22N2O2 — CID 6087867

IUPAC(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C25H22N2O2/c1-19(22-12-6-3-7-13-22)27-25(28)23(17-26)15-21-11-8-14-24(16-21)29-18-20-9-4-2-5-10-20/h2-16,19H,18H2,1H3,(H,27,28)/b23-15+
InChIKeyNDGICUBWNXCRBA-HZHRSRAPSA-N
MW382.46 g/mol
LogP5.05
Rot. Bonds7

About (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 6087867) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
PubChem CID6087867
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C25H22N2O2/c1-19(22-12-6-3-7-13-22)27-25(28)23(17-26)15-21-11-8-14-24(16-21)29-18-20-9-4-2-5-10-20/h2-16,19H,18H2,1H3,(H,27,28)/b23-15+
InChIKeyNDGICUBWNXCRBA-HZHRSRAPSA-N
XLogP5.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
4-[[4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126245006
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126247568
3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126237941
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126247567

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide (CID 6087867) is (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is NDGICUBWNXCRBA-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-19(22-12-6-3-7-13-22)27-25(28)23(17-26)15-21-11-8-14-24(16-21)29-18-20-9-4-2-5-10-20/h2-16,19H,18H2,1H3,(H,27,28)/b23-15+.
What are the key properties of (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 382.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6087867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).