(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C27H34N2O6 — CID 55331477

IUPAC(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C27H34N2O6/c1-18-8-6-10-22(19(18)2)28-25(30)17-29(16-21-9-7-13-35-21)26(31)12-11-20-14-23(32-3)27(34-5)24(15-20)33-4/h6,8,10-12,14-15,21H,7,9,13,16-17H2,1-5H3,(H,28,30)/b12-11+
InChIKeyLWPISYKUXQPUOK-VAWYXSNFSA-N
MW482.58 g/mol
LogP3.99
Rot. Bonds10

About (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 55331477) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID55331477
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C27H34N2O6/c1-18-8-6-10-22(19(18)2)28-25(30)17-29(16-21-9-7-13-35-21)26(31)12-11-20-14-23(32-3)27(34-5)24(15-20)33-4/h6,8,10-12,14-15,21H,7,9,13,16-17H2,1-5H3,(H,28,30)/b12-11+
InChIKeyLWPISYKUXQPUOK-VAWYXSNFSA-N
XLogP3.99
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 55331697
N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
CID 55566510
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 8504305
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
(2R)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(6-methoxynaphthalen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97007244
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 86911150
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 113160319
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 55352557
N-[N-(2,3-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090123
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 55331477) is (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LWPISYKUXQPUOK-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-18-8-6-10-22(19(18)2)28-25(30)17-29(16-21-9-7-13-35-21)26(31)12-11-20-14-23(32-3)27(34-5)24(15-20)33-4/h6,8,10-12,14-15,21H,7,9,13,16-17H2,1-5H3,(H,28,30)/b12-11+.
What are the key properties of (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 482.58 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55331477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).