(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide

C23H27N3O — CID 108850992

IUPAC(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\NCCCCc1ccccc1
InChIInChI=1S/C23H27N3O/c1-3-20-14-9-10-18(2)22(20)26-23(27)21(16-24)17-25-15-8-7-13-19-11-5-4-6-12-19/h4-6,9-12,14,17,25H,3,7-8,13,15H2,1-2H3,(H,26,27)/b21-17-
InChIKeyWLMFEOPLCJYLEG-FXBPSFAMSA-N
MW361.49 g/mol
LogP4.52
Rot. Bonds9

About (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide

(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide (PubChem CID 108850992) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
PubChem CID108850992
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\NCCCCc1ccccc1
InChIInChI=1S/C23H27N3O/c1-3-20-14-9-10-18(2)22(20)26-23(27)21(16-24)17-25-15-8-7-13-19-11-5-4-6-12-19/h4-6,9-12,14,17,25H,3,7-8,13,15H2,1-2H3,(H,26,27)/b21-17-
InChIKeyWLMFEOPLCJYLEG-FXBPSFAMSA-N
XLogP4.52
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108850971
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(2-methoxyethylamino)prop-2-enamide
CID 108850681
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108850692
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108827592
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849482
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide (CID 108850992) is (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C(C#N)=C\NCCCCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The InChIKey is WLMFEOPLCJYLEG-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H27N3O/c1-3-20-14-9-10-18(2)22(20)26-23(27)21(16-24)17-25-15-8-7-13-19-11-5-4-6-12-19/h4-6,9-12,14,17,25H,3,7-8,13,15H2,1-2H3,(H,26,27)/b21-17-.
What are the key properties of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide is sourced from PubChem (CID 108850992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).