(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide

C16H18IN3O — CID 108860071

IUPAC(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\N1CCCCC1
InChIInChI=1S/C16H18IN3O/c1-12-9-14(17)5-6-15(12)19-16(21)13(10-18)11-20-7-3-2-4-8-20/h5-6,9,11H,2-4,7-8H2,1H3,(H,19,21)/b13-11-
InChIKeyTWAABOMDTRPDFK-QBFSEMIESA-N
MW395.24 g/mol
LogP3.43
Rot. Bonds3

About (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide

(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide (PubChem CID 108860071) has the molecular formula C16H18IN3O and a molecular weight of 395.24 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
PubChem CID108860071
Molecular FormulaC16H18IN3O
Molecular Weight395.24 g/mol
Exact Mass395.05
IUPAC Name(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\N1CCCCC1
InChIInChI=1S/C16H18IN3O/c1-12-9-14(17)5-6-15(12)19-16(21)13(10-18)11-20-7-3-2-4-8-20/h5-6,9,11H,2-4,7-8H2,1H3,(H,19,21)/b13-11-
InChIKeyTWAABOMDTRPDFK-QBFSEMIESA-N
XLogP3.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860014
(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-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108857754
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855253
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843412
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(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
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide (CID 108860071) is (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\N1CCCCC1.
What is the InChIKey of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide?
The InChIKey is TWAABOMDTRPDFK-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18IN3O/c1-12-9-14(17)5-6-15(12)19-16(21)13(10-18)11-20-7-3-2-4-8-20/h5-6,9,11H,2-4,7-8H2,1H3,(H,19,21)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide?
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide has a molecular weight of 395.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide is sourced from PubChem (CID 108860071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).