(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide

C21H29N3O — CID 108828019

IUPAC(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N(C)C2CCCCC2)cc1
InChIInChI=1S/C21H29N3O/c1-3-4-8-17-11-13-19(14-12-17)23-21(25)18(15-22)16-24(2)20-9-6-5-7-10-20/h11-14,16,20H,3-10H2,1-2H3,(H,23,25)/b18-16-
InChIKeyIYPBJEWZELGZTR-VLGSPTGOSA-N
MW339.48 g/mol
LogP4.64
Rot. Bonds7

About (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide

(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide (PubChem CID 108828019) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
PubChem CID108828019
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N(C)C2CCCCC2)cc1
InChIInChI=1S/C21H29N3O/c1-3-4-8-17-11-13-19(14-12-17)23-21(25)18(15-22)16-24(2)20-9-6-5-7-10-20/h11-14,16,20H,3-10H2,1-2H3,(H,23,25)/b18-16-
InChIKeyIYPBJEWZELGZTR-VLGSPTGOSA-N
XLogP4.64
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.64
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)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108828186
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(Z)-N-(3-chlorophenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
CID 108860346
(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-N-propylprop-2-enamide
CID 108820190
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108828149
(Z)-3-[3-aminopropyl(formyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828204
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
N'-(4-butylphenyl)-N-cycloheptyloxamide
CID 108502498
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 171149261
(E)-2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 154854308
(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820584

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide (CID 108828019) is (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\N(C)C2CCCCC2)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide?
The InChIKey is IYPBJEWZELGZTR-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-4-8-17-11-13-19(14-12-17)23-21(25)18(15-22)16-24(2)20-9-6-5-7-10-20/h11-14,16,20H,3-10H2,1-2H3,(H,23,25)/b18-16-.
What are the key properties of (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide?
(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide is sourced from PubChem (CID 108828019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).