(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C18H31N3O — CID 108831872

IUPAC(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCCCN(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCCC
InChIInChI=1S/C18H31N3O/c1-4-6-10-20(11-7-5-2)15-17(14-19)18(22)21-12-8-16(3)9-13-21/h15-16H,4-13H2,1-3H3/b17-15-
InChIKeyGGVXQQALOUCNOR-ICFOKQHNSA-N
MW305.47 g/mol
LogP3.55
Rot. Bonds8

About (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831872) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831872
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCCCN(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCCC
InChIInChI=1S/C18H31N3O/c1-4-6-10-20(11-7-5-2)15-17(14-19)18(22)21-12-8-16(3)9-13-21/h15-16H,4-13H2,1-3H3/b17-15-
InChIKeyGGVXQQALOUCNOR-ICFOKQHNSA-N
XLogP3.55
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
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-[bis(2-methoxyethyl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831912
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
CID 108832055
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[butyl(methyl)amino]prop-2-enenitrile
CID 108841199
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(dipropylamino)prop-2-enenitrile
CID 108830802
(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 146681972
(Z)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 118234163
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108841055
(Z)-2-cyano-N-cyclododecyl-3-(dibutylamino)prop-2-enamide
CID 108862693
1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832315
(Z)-3-(4-formylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831943
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831872) is (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CCCCN(/C=C(/C#N)C(=O)N1CCC(C)CC1)CCCC.
What is the InChIKey of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GGVXQQALOUCNOR-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H31N3O/c1-4-6-10-20(11-7-5-2)15-17(14-19)18(22)21-12-8-16(3)9-13-21/h15-16H,4-13H2,1-3H3/b17-15-.
What are the key properties of (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 305.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).