(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile

C13H18N4O2 — CID 108841178

IUPAC(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
SMILESC=CCN/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H18N4O2/c1-3-4-15-10-12(9-14)13(19)17-7-5-16(6-8-17)11(2)18/h3,10,15H,1,4-8H2,2H3/b12-10-
InChIKeyZHQYIQMBSJVWMC-BENRWUELSA-N
MW262.31 g/mol
LogP-0.14
Rot. Bonds4

About (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile (PubChem CID 108841178) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
PubChem CID108841178
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
SMILESC=CCN/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H18N4O2/c1-3-4-15-10-12(9-14)13(19)17-7-5-16(6-8-17)11(2)18/h3,10,15H,1,4-8H2,2H3/b12-10-
InChIKeyZHQYIQMBSJVWMC-BENRWUELSA-N
XLogP-0.14
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.14
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(morpholine-4-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108843747
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108841055
(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862063
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108841138
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile (CID 108841178) is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile is C=CCN/C=C(/C#N)C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile?
The InChIKey is ZHQYIQMBSJVWMC-BENRWUELSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-4-15-10-12(9-14)13(19)17-7-5-16(6-8-17)11(2)18/h3,10,15H,1,4-8H2,2H3/b12-10-.
What are the key properties of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile?
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile has a molecular weight of 262.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile is sourced from PubChem (CID 108841178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).