(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C26H31N3O3 — CID 108836202

IUPAC(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C26H31N3O3/c1-31-24-9-8-21(17-25(24)32-2)10-13-28-26(30)23(18-27)19-29-14-11-22(12-15-29)16-20-6-4-3-5-7-20/h3-9,17,19,22H,10-16H2,1-2H3,(H,28,30)/b23-19-
InChIKeyQMBOJKKEHFKCIT-NMWGTECJSA-N
MW433.55 g/mol
LogP3.72
Rot. Bonds9

About (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108836202) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108836202
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C26H31N3O3/c1-31-24-9-8-21(17-25(24)32-2)10-13-28-26(30)23(18-27)19-29-14-11-22(12-15-29)16-20-6-4-3-5-7-20/h3-9,17,19,22H,10-16H2,1-2H3,(H,28,30)/b23-19-
InChIKeyQMBOJKKEHFKCIT-NMWGTECJSA-N
XLogP3.72
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylprop-2-enamide
CID 108836217
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846964
ethyl 4-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108836454
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108836202) is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is QMBOJKKEHFKCIT-NMWGTECJSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-31-24-9-8-21(17-25(24)32-2)10-13-28-26(30)23(18-27)19-29-14-11-22(12-15-29)16-20-6-4-3-5-7-20/h3-9,17,19,22H,10-16H2,1-2H3,(H,28,30)/b23-19-.
What are the key properties of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108836202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).