(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile

C20H28N6O — CID 108861976

IUPAC(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\Nc2ccc(N3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C20H28N6O/c1-23-7-11-25(12-8-23)19-5-3-18(4-6-19)22-16-17(15-21)20(27)26-13-9-24(2)10-14-26/h3-6,16,22H,7-14H2,1-2H3/b17-16-
InChIKeyZANZKLYWBPEZOW-MSUUIHNZSA-N
MW368.49 g/mol
LogP1.03
Rot. Bonds4

About (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile

(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile (PubChem CID 108861976) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
PubChem CID108861976
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\Nc2ccc(N3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C20H28N6O/c1-23-7-11-25(12-8-23)19-5-3-18(4-6-19)22-16-17(15-21)20(27)26-13-9-24(2)10-14-26/h3-6,16,22H,7-14H2,1-2H3/b17-16-
InChIKeyZANZKLYWBPEZOW-MSUUIHNZSA-N
XLogP1.03
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108862090

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile (CID 108861976) is (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C\Nc2ccc(N3CCN(C)CC3)cc2)CC1.
What is the InChIKey of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile?
The InChIKey is ZANZKLYWBPEZOW-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H28N6O/c1-23-7-11-25(12-8-23)19-5-3-18(4-6-19)22-16-17(15-21)20(27)26-13-9-24(2)10-14-26/h3-6,16,22H,7-14H2,1-2H3/b17-16-.
What are the key properties of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile?
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile has a molecular weight of 368.49 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile is sourced from PubChem (CID 108861976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).