(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

C26H25N3O2 — CID 108838971

IUPAC(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\N(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-31-25-14-12-21(13-15-25)16-17-28-26(30)23(18-27)20-29(24-10-6-3-7-11-24)19-22-8-4-2-5-9-22/h2-15,20H,16-17,19H2,1H3,(H,28,30)/b23-20-
InChIKeyILWJGEQAOOOHKU-ATJXCDBQSA-N
MW411.51 g/mol
LogP4.47
Rot. Bonds9

About (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108838971) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108838971
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\N(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-31-25-14-12-21(13-15-25)16-17-28-26(30)23(18-27)20-29(24-10-6-3-7-11-24)19-22-8-4-2-5-9-22/h2-15,20H,16-17,19H2,1H3,(H,28,30)/b23-20-
InChIKeyILWJGEQAOOOHKU-ATJXCDBQSA-N
XLogP4.47
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.47
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-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839013
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863102
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108838971) is (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\N(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is ILWJGEQAOOOHKU-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-31-25-14-12-21(13-15-25)16-17-28-26(30)23(18-27)20-29(24-10-6-3-7-11-24)19-22-8-4-2-5-9-22/h2-15,20H,16-17,19H2,1H3,(H,28,30)/b23-20-.
What are the key properties of (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).