(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide

C18H23N3O — CID 108857754

IUPAC(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C18H23N3O/c1-13-6-8-21(9-7-13)12-16(11-19)18(22)20-17-5-4-14(2)10-15(17)3/h4-5,10,12-13H,6-9H2,1-3H3,(H,20,22)/b16-12-
InChIKeyDTXOIUXLQCBNLD-VBKFSLOCSA-N
MW297.40 g/mol
LogP3.38
Rot. Bonds3

About (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108857754) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108857754
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C18H23N3O/c1-13-6-8-21(9-7-13)12-16(11-19)18(22)20-17-5-4-14(2)10-15(17)3/h4-5,10,12-13H,6-9H2,1-3H3,(H,20,22)/b16-12-
InChIKeyDTXOIUXLQCBNLD-VBKFSLOCSA-N
XLogP3.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.38
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)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
CID 108860071
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860014
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843412
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide (CID 108857754) is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\N2CCC(C)CC2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is DTXOIUXLQCBNLD-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-6-8-21(9-7-13)12-16(11-19)18(22)20-17-5-4-14(2)10-15(17)3/h4-5,10,12-13H,6-9H2,1-3H3,(H,20,22)/b16-12-.
What are the key properties of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 297.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108857754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).