(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile

C15H18N4O — CID 108819929

IUPAC(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCN(/C=C(/C#N)C(=O)N1CCNCC1)c1ccccc1
InChIInChI=1S/C15H18N4O/c1-18(14-5-3-2-4-6-14)12-13(11-16)15(20)19-9-7-17-8-10-19/h2-6,12,17H,7-10H2,1H3/b13-12-
InChIKeyAGSFYXIHUWFWOB-SEYXRHQNSA-N
MW270.34 g/mol
LogP0.96
Rot. Bonds3

About (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108819929) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108819929
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCN(/C=C(/C#N)C(=O)N1CCNCC1)c1ccccc1
InChIInChI=1S/C15H18N4O/c1-18(14-5-3-2-4-6-14)12-13(11-16)15(20)19-9-7-17-8-10-19/h2-6,12,17H,7-10H2,1H3/b13-12-
InChIKeyAGSFYXIHUWFWOB-SEYXRHQNSA-N
XLogP0.96
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.96
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'}

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Related Compounds

(Z)-3-(N-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843698
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-(N-methylanilino)prop-2-enenitrile
CID 108854878
N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
CID 108819979
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
CID 134120999
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108819929) is (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile is CN(/C=C(/C#N)C(=O)N1CCNCC1)c1ccccc1.
What is the InChIKey of (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is AGSFYXIHUWFWOB-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H18N4O/c1-18(14-5-3-2-4-6-14)12-13(11-16)15(20)19-9-7-17-8-10-19/h2-6,12,17H,7-10H2,1H3/b13-12-.
What are the key properties of (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 270.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108819929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).