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

C20H27N5O — CID 108862349

IUPAC(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)N3CCCCC3)cc2)CC1
InChIInChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)22-16-17(15-21)20(26)25-9-3-2-4-10-25/h5-8,16,22H,2-4,9-14H2,1H3/b17-16-
InChIKeyVFDQGSPYYAXIQY-MSUUIHNZSA-N
MW353.47 g/mol
LogP2.27
Rot. Bonds4

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

(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862349) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862349
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)N3CCCCC3)cc2)CC1
InChIInChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)22-16-17(15-21)20(26)25-9-3-2-4-10-25/h5-8,16,22H,2-4,9-14H2,1H3/b17-16-
InChIKeyVFDQGSPYYAXIQY-MSUUIHNZSA-N
XLogP2.27
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862349) is (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile is CN1CCN(c2ccc(N/C=C(/C#N)C(=O)N3CCCCC3)cc2)CC1.
What is the InChIKey of (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is VFDQGSPYYAXIQY-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)22-16-17(15-21)20(26)25-9-3-2-4-10-25/h5-8,16,22H,2-4,9-14H2,1H3/b17-16-.
What are the key properties of (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 353.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).