(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C13H22N4O — CID 108861815

IUPAC(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCCC(C)N/C=C(/C#N)C(=O)N1CCN(C)CC1
InChIInChI=1S/C13H22N4O/c1-4-11(2)15-10-12(9-14)13(18)17-7-5-16(3)6-8-17/h10-11,15H,4-8H2,1-3H3/b12-10-
InChIKeyIUGIFFBLWHFMHF-BENRWUELSA-N
MW250.35 g/mol
LogP0.56
Rot. Bonds4

About (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108861815) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108861815
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCCC(C)N/C=C(/C#N)C(=O)N1CCN(C)CC1
InChIInChI=1S/C13H22N4O/c1-4-11(2)15-10-12(9-14)13(18)17-7-5-16(3)6-8-17/h10-11,15H,4-8H2,1-3H3/b12-10-
InChIKeyIUGIFFBLWHFMHF-BENRWUELSA-N
XLogP0.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
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-(butan-2-ylamino)-2-(4-methylpiperazine-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-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862063
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
CID 108864014
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108862131
N-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862047
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843746
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108861815) is (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CCC(C)N/C=C(/C#N)C(=O)N1CCN(C)CC1.
What is the InChIKey of (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is IUGIFFBLWHFMHF-BENRWUELSA-N. The full InChI is InChI=1S/C13H22N4O/c1-4-11(2)15-10-12(9-14)13(18)17-7-5-16(3)6-8-17/h10-11,15H,4-8H2,1-3H3/b12-10-.
What are the key properties of (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 250.35 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108861815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).