(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide

C21H20Cl2N4O — CID 108825640

IUPAC(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C21H20Cl2N4O/c1-15-3-2-4-18(11-15)27-9-7-26(8-10-27)14-16(13-24)21(28)25-20-12-17(22)5-6-19(20)23/h2-6,11-12,14H,7-10H2,1H3,(H,25,28)/b16-14-
InChIKeyTWURTZCJVPRZSW-PEZBUJJGSA-N
MW415.32 g/mol
LogP4.47
Rot. Bonds4

About (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108825640) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID108825640
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C21H20Cl2N4O/c1-15-3-2-4-18(11-15)27-9-7-26(8-10-27)14-16(13-24)21(28)25-20-12-17(22)5-6-19(20)23/h2-6,11-12,14H,7-10H2,1H3,(H,25,28)/b16-14-
InChIKeyTWURTZCJVPRZSW-PEZBUJJGSA-N
XLogP4.47
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.47
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)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108825604
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825732
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide (CID 108825640) is (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is TWURTZCJVPRZSW-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-15-3-2-4-18(11-15)27-9-7-26(8-10-27)14-16(13-24)21(28)25-20-12-17(22)5-6-19(20)23/h2-6,11-12,14H,7-10H2,1H3,(H,25,28)/b16-14-.
What are the key properties of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 415.32 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108825640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).