(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide

C17H20ClN3O2 — CID 108827776

IUPAC(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N1CCCC(C)C1
InChIInChI=1S/C17H20ClN3O2/c1-12-4-3-7-21(10-12)11-13(9-19)17(22)20-15-8-14(18)5-6-16(15)23-2/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,20,22)/b13-11-
InChIKeyJAWINNCCWOCEOY-QBFSEMIESA-N
MW333.82 g/mol
LogP3.43
Rot. Bonds4

About (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide

(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108827776) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108827776
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N1CCCC(C)C1
InChIInChI=1S/C17H20ClN3O2/c1-12-4-3-7-21(10-12)11-13(9-19)17(22)20-15-8-14(18)5-6-16(15)23-2/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,20,22)/b13-11-
InChIKeyJAWINNCCWOCEOY-QBFSEMIESA-N
XLogP3.43
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.43
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-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108852658
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 98394768
N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 7463196
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-ethylpiperidin-1-yl)prop-2-enamide
CID 108827780
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108827733
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)prop-2-enamide
CID 108828864
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
N-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681972
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide (CID 108827776) is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N1CCCC(C)C1.
What is the InChIKey of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is JAWINNCCWOCEOY-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-4-3-7-21(10-12)11-13(9-19)17(22)20-15-8-14(18)5-6-16(15)23-2/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,20,22)/b13-11-.
What are the key properties of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 333.82 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108827776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).