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

C25H30N4O2 — CID 108839061

IUPAC(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H30N4O2/c1-31-24-9-7-20(8-10-24)11-14-27-25(30)22(17-26)18-28-23-12-15-29(16-13-23)19-21-5-3-2-4-6-21/h2-10,18,23,28H,11-16,19H2,1H3,(H,27,30)/b22-18-
InChIKeyXAZLOSFJVYFYLU-PYCFMQQDSA-N
MW418.54 g/mol
LogP3.02
Rot. Bonds9

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

(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108839061) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108839061
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H30N4O2/c1-31-24-9-7-20(8-10-24)11-14-27-25(30)22(17-26)18-28-23-12-15-29(16-13-23)19-21-5-3-2-4-6-21/h2-10,18,23,28H,11-16,19H2,1H3,(H,27,30)/b22-18-
InChIKeyXAZLOSFJVYFYLU-PYCFMQQDSA-N
XLogP3.02
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
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'}

Analyze (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
CID 108840553
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827542
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108839061) is (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is XAZLOSFJVYFYLU-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-31-24-9-7-20(8-10-24)11-14-27-25(30)22(17-26)18-28-23-12-15-29(16-13-23)19-21-5-3-2-4-6-21/h2-10,18,23,28H,11-16,19H2,1H3,(H,27,30)/b22-18-.
What are the key properties of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 418.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108839061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).