(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

C17H19IN4O2 — CID 108860014

IUPAC(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)CC1
InChIInChI=1S/C17H19IN4O2/c1-12-9-15(18)3-4-16(12)20-17(24)14(10-19)11-21-5-7-22(8-6-21)13(2)23/h3-4,9,11H,5-8H2,1-2H3,(H,20,24)/b14-11-
InChIKeyPRHDRUWCUIJWDZ-KAMYIIQDSA-N
MW438.27 g/mol
LogP2.11
Rot. Bonds3

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

(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860014) has the molecular formula C17H19IN4O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860014
Molecular FormulaC17H19IN4O2
Molecular Weight438.27 g/mol
Exact Mass438.06
IUPAC Name(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)CC1
InChIInChI=1S/C17H19IN4O2/c1-12-9-15(18)3-4-16(12)20-17(24)14(10-19)11-21-5-7-22(8-6-21)13(2)23/h3-4,9,11H,5-8H2,1-2H3,(H,20,24)/b14-11-
InChIKeyPRHDRUWCUIJWDZ-KAMYIIQDSA-N
XLogP2.11
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.11
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-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
CID 108860071
(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-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843412
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108857754
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860014) is (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is CC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)CC1.
What is the InChIKey of (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is PRHDRUWCUIJWDZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H19IN4O2/c1-12-9-15(18)3-4-16(12)20-17(24)14(10-19)11-21-5-7-22(8-6-21)13(2)23/h3-4,9,11H,5-8H2,1-2H3,(H,20,24)/b14-11-.
What are the key properties of (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 438.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).