(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide

C23H27N3O — CID 126247855

IUPAC(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O/c1-3-26(4-2)22-14-12-20(13-15-22)17-21(18-24)23(27)25-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,17H,3-4,8,11,16H2,1-2H3,(H,25,27)/b21-17-
InChIKeyLKUCIOSGWZQHCD-FXBPSFAMSA-N
MW361.49 g/mol
LogP4.19
Rot. Bonds9

About (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126247855) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126247855
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O/c1-3-26(4-2)22-14-12-20(13-15-22)17-21(18-24)23(27)25-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,17H,3-4,8,11,16H2,1-2H3,(H,25,27)/b21-17-
InChIKeyLKUCIOSGWZQHCD-FXBPSFAMSA-N
XLogP4.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.19
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': '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

N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126243438
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235463
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126247855) is (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide is CCN(CC)c1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is LKUCIOSGWZQHCD-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H27N3O/c1-3-26(4-2)22-14-12-20(13-15-22)17-21(18-24)23(27)25-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,17H,3-4,8,11,16H2,1-2H3,(H,25,27)/b21-17-.
What are the key properties of (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126247855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).