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

C14H24N4O — CID 108862063

IUPAC(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCC(C)CCN/C=C(/C#N)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H24N4O/c1-12(2)4-5-16-11-13(10-15)14(19)18-8-6-17(3)7-9-18/h11-12,16H,4-9H2,1-3H3/b13-11-
InChIKeyBJDCOPGGYYBZRO-QBFSEMIESA-N
MW264.37 g/mol
LogP0.80
Rot. Bonds5

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

(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862063) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108862063
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCC(C)CCN/C=C(/C#N)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H24N4O/c1-12(2)4-5-16-11-13(10-15)14(19)18-8-6-17(3)7-9-18/h11-12,16H,4-9H2,1-3H3/b13-11-
InChIKeyBJDCOPGGYYBZRO-QBFSEMIESA-N
XLogP0.80
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861815
ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108862131
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-2-cyano-3-(3-methylbutylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863182
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethylamino)prop-2-enenitrile
CID 108861898
(Z)-2-(morpholine-4-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108843675
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108841178
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108862063) is (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CC(C)CCN/C=C(/C#N)C(=O)N1CCN(C)CC1.
What is the InChIKey of (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is BJDCOPGGYYBZRO-QBFSEMIESA-N. The full InChI is InChI=1S/C14H24N4O/c1-12(2)4-5-16-11-13(10-15)14(19)18-8-6-17(3)7-9-18/h11-12,16H,4-9H2,1-3H3/b13-11-.
What are the key properties of (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 264.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).