(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

C21H22ClN5O — CID 108860495

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C21H22ClN5O/c1-26-9-11-27(12-10-26)20-7-5-18(6-8-20)24-15-16(14-23)21(28)25-19-4-2-3-17(22)13-19/h2-8,13,15,24H,9-12H2,1H3,(H,25,28)/b16-15-
InChIKeyFCMMGZCBACZGMR-NXVVXOECSA-N
MW395.89 g/mol
LogP3.55
Rot. Bonds5

About (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (PubChem CID 108860495) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
PubChem CID108860495
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C21H22ClN5O/c1-26-9-11-27(12-10-26)20-7-5-18(6-8-20)24-15-16(14-23)21(28)25-19-4-2-3-17(22)13-19/h2-8,13,15,24H,9-12H2,1H3,(H,25,28)/b16-15-
InChIKeyFCMMGZCBACZGMR-NXVVXOECSA-N
XLogP3.55
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828471
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108860494
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (CID 108860495) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is CN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The InChIKey is FCMMGZCBACZGMR-NXVVXOECSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-26-9-11-27(12-10-26)20-7-5-18(6-8-20)24-15-16(14-23)21(28)25-19-4-2-3-17(22)13-19/h2-8,13,15,24H,9-12H2,1H3,(H,25,28)/b16-15-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide has a molecular weight of 395.89 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108860495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).