(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide

C17H20ClN3O2 — CID 108824569

IUPAC(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H20ClN3O2/c18-15-6-1-2-7-16(15)20-17(23)13(11-19)12-21-9-4-3-5-14(21)8-10-22/h1-2,6-7,12,14,22H,3-5,8-10H2,(H,20,23)/b13-12-
InChIKeyQISJMRVQVGXSNQ-SEYXRHQNSA-N
MW333.82 g/mol
LogP2.92
Rot. Bonds5

About (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide

(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide (PubChem CID 108824569) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
PubChem CID108824569
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H20ClN3O2/c18-15-6-1-2-7-16(15)20-17(23)13(11-19)12-21-9-4-3-5-14(21)8-10-22/h1-2,6-7,12,14,22H,3-5,8-10H2,(H,20,23)/b13-12-
InChIKeyQISJMRVQVGXSNQ-SEYXRHQNSA-N
XLogP2.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824942
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821214
(Z)-N-benzhydryl-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108840563
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108854672
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108863559
3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108817858
(Z)-2-cyano-N-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108821441
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-ethylpiperidin-1-yl)prop-2-enamide
CID 108827780
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824796

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide (CID 108824569) is (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide is N#C/C(=C/N1CCCCC1CCO)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
The InChIKey is QISJMRVQVGXSNQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-15-6-1-2-7-16(15)20-17(23)13(11-19)12-21-9-4-3-5-14(21)8-10-22/h1-2,6-7,12,14,22H,3-5,8-10H2,(H,20,23)/b13-12-.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide has a molecular weight of 333.82 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide is sourced from PubChem (CID 108824569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).