(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide

C21H27N3O — CID 883185

IUPAC(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)ccc1N1CCCC1
InChIInChI=1S/C21H27N3O/c1-16-13-17(9-10-20(16)24-11-5-6-12-24)14-18(15-22)21(25)23-19-7-3-2-4-8-19/h9-10,13-14,19H,2-8,11-12H2,1H3,(H,23,25)/b18-14-
InChIKeyFSHUYFWRORVYSP-JXAWBTAJSA-N
MW337.47 g/mol
LogP3.95
Rot. Bonds4

About (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide

(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 883185) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID883185
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)ccc1N1CCCC1
InChIInChI=1S/C21H27N3O/c1-16-13-17(9-10-20(16)24-11-5-6-12-24)14-18(15-22)21(25)23-19-7-3-2-4-8-19/h9-10,13-14,19H,2-8,11-12H2,1H3,(H,23,25)/b18-14-
InChIKeyFSHUYFWRORVYSP-JXAWBTAJSA-N
XLogP3.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.95
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

N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 3465289
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 6183685
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 3895835
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
(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
2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126828642
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-2-cyano-N-cyclohexyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enamide
CID 21213871
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 883185) is (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)ccc1N1CCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is FSHUYFWRORVYSP-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-13-17(9-10-20(16)24-11-5-6-12-24)14-18(15-22)21(25)23-19-7-3-2-4-8-19/h9-10,13-14,19H,2-8,11-12H2,1H3,(H,23,25)/b18-14-.
What are the key properties of (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 337.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 883185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).