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

C22H23IN4O — CID 108860215

IUPAC(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccc(I)cc3C)CC2)c1
InChIInChI=1S/C22H23IN4O/c1-16-4-3-5-20(12-16)27-10-8-26(9-11-27)15-18(14-24)22(28)25-21-7-6-19(23)13-17(21)2/h3-7,12-13,15H,8-11H2,1-2H3,(H,25,28)/b18-15-
InChIKeyDZCZAKLUWCOHSQ-SDXDJHTJSA-N
MW486.36 g/mol
LogP4.08
Rot. Bonds4

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

(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108860215) has the molecular formula C22H23IN4O and a molecular weight of 486.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID108860215
Molecular FormulaC22H23IN4O
Molecular Weight486.36 g/mol
Exact Mass486.09
IUPAC Name(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccc(I)cc3C)CC2)c1
InChIInChI=1S/C22H23IN4O/c1-16-4-3-5-20(12-16)27-10-8-26(9-11-27)15-18(14-24)22(28)25-21-7-6-19(23)13-17(21)2/h3-7,12-13,15H,8-11H2,1-2H3,(H,25,28)/b18-15-
InChIKeyDZCZAKLUWCOHSQ-SDXDJHTJSA-N
XLogP4.08
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
CID 108860071
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860014
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560
butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108856116
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108858374
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108857754

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide (CID 108860215) is (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccc(I)cc3C)CC2)c1.
What is the InChIKey of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is DZCZAKLUWCOHSQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H23IN4O/c1-16-4-3-5-20(12-16)27-10-8-26(9-11-27)15-18(14-24)22(28)25-21-7-6-19(23)13-17(21)2/h3-7,12-13,15H,8-11H2,1-2H3,(H,25,28)/b18-15-.
What are the key properties of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 486.36 g/mol, XLogP of 4.08, 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-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108860215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).