(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C25H31N3O3 — CID 108851242

IUPAC(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OCC
InChIInChI=1S/C25H31N3O3/c1-6-30-22-9-8-20(14-23(22)31-7-2)10-11-27-16-21(15-26)25(29)28-24-18(4)12-17(3)13-19(24)5/h8-9,12-14,16,27H,6-7,10-11H2,1-5H3,(H,28,29)/b21-16-
InChIKeyQROAPXJTSIQPGG-PGMHBOJBSA-N
MW421.54 g/mol
LogP4.59
Rot. Bonds10

About (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851242) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851242
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OCC
InChIInChI=1S/C25H31N3O3/c1-6-30-22-9-8-20(14-23(22)31-7-2)10-11-27-16-21(15-26)25(29)28-24-18(4)12-17(3)13-19(24)5/h8-9,12-14,16,27H,6-7,10-11H2,1-5H3,(H,28,29)/b21-16-
InChIKeyQROAPXJTSIQPGG-PGMHBOJBSA-N
XLogP4.59
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821504
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851056
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863119
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851071
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815551
2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4809621
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851242) is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide is CCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OCC.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is QROAPXJTSIQPGG-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-6-30-22-9-8-20(14-23(22)31-7-2)10-11-27-16-21(15-26)25(29)28-24-18(4)12-17(3)13-19(24)5/h8-9,12-14,16,27H,6-7,10-11H2,1-5H3,(H,28,29)/b21-16-.
What are the key properties of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 421.54 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).