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

C13H21N3O2 — CID 108831844

IUPAC(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC(O)CN/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C13H21N3O2/c1-10-3-5-16(6-4-10)13(18)12(7-14)9-15-8-11(2)17/h9-11,15,17H,3-6,8H2,1-2H3/b12-9-
InChIKeyGFBMJRUNCQOGBW-XFXZXTDPSA-N
MW251.33 g/mol
LogP0.62
Rot. Bonds4

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

(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831844) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831844
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC(O)CN/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C13H21N3O2/c1-10-3-5-16(6-4-10)13(18)12(7-14)9-15-8-11(2)17/h9-11,15,17H,3-6,8H2,1-2H3/b12-9-
InChIKeyGFBMJRUNCQOGBW-XFXZXTDPSA-N
XLogP0.62
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108831824
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
(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-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108831972

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831844) is (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CC(O)CN/C=C(/C#N)C(=O)N1CCC(C)CC1.
What is the InChIKey of (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GFBMJRUNCQOGBW-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-3-5-16(6-4-10)13(18)12(7-14)9-15-8-11(2)17/h9-11,15,17H,3-6,8H2,1-2H3/b12-9-.
What are the key properties of (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 251.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).