3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide

C25H29N3O — CID 3551166

IUPAC3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESCCN(Cc1ccccc1)c1ccc(C=C(C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H29N3O/c1-2-28(19-21-9-5-3-6-10-21)24-15-13-20(14-16-24)17-22(18-26)25(29)27-23-11-7-4-8-12-23/h3,5-6,9-10,13-17,23H,2,4,7-8,11-12,19H2,1H3,(H,27,29)
InChIKeyBKTOFIFJTQQWNJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.07
Rot. Bonds7

About 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide

3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 3551166) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID3551166
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESCCN(Cc1ccccc1)c1ccc(C=C(C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H29N3O/c1-2-28(19-21-9-5-3-6-10-21)24-15-13-20(14-16-24)17-22(18-26)25(29)27-23-11-7-4-8-12-23/h3,5-6,9-10,13-17,23H,2,4,7-8,11-12,19H2,1H3,(H,27,29)
InChIKeyBKTOFIFJTQQWNJ-UHFFFAOYSA-N
XLogP5.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198831
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
5-[benzyl(ethyl)amino]-N-cyclopentylpyridine-2-carboxamide
CID 109182187

Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide (CID 3551166) is 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide is CCN(Cc1ccccc1)c1ccc(C=C(C#N)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is BKTOFIFJTQQWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-2-28(19-21-9-5-3-6-10-21)24-15-13-20(14-16-24)17-22(18-26)25(29)27-23-11-7-4-8-12-23/h3,5-6,9-10,13-17,23H,2,4,7-8,11-12,19H2,1H3,(H,27,29).
What are the key properties of 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide?
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 387.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 3551166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).