(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C18H23N3O — CID 108831983

IUPAC(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cccc(C)c1N/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H23N3O/c1-13-7-9-21(10-8-13)18(22)16(11-19)12-20-17-14(2)5-4-6-15(17)3/h4-6,12-13,20H,7-10H2,1-3H3/b16-12-
InChIKeyVGELTMQFVQVCCF-VBKFSLOCSA-N
MW297.40 g/mol
LogP3.38
Rot. Bonds3

About (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831983) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831983
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cccc(C)c1N/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H23N3O/c1-13-7-9-21(10-8-13)18(22)16(11-19)12-20-17-14(2)5-4-6-15(17)3/h4-6,12-13,20H,7-10H2,1-3H3/b16-12-
InChIKeyVGELTMQFVQVCCF-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831983) is (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is Cc1cccc(C)c1N/C=C(/C#N)C(=O)N1CCC(C)CC1.
What is the InChIKey of (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is VGELTMQFVQVCCF-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-7-9-21(10-8-13)18(22)16(11-19)12-20-17-14(2)5-4-6-15(17)3/h4-6,12-13,20H,7-10H2,1-3H3/b16-12-.
What are the key properties of (Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile 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)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).