2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide

C21H24N2O3 — CID 145481719

IUPAC2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
SMILESCCc1cc(-c2c(C(N)=O)ccc(OC)c2OC)ccc1C(C)(C)C#N
InChIInChI=1S/C21H24N2O3/c1-6-13-11-14(7-9-16(13)21(2,3)12-22)18-15(20(23)24)8-10-17(25-4)19(18)26-5/h7-11H,6H2,1-5H3,(H2,23,24)
InChIKeyRMGRUBJCDIFDBC-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.83
Rot. Bonds6

About 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide

2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide (PubChem CID 145481719) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound Name2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
PubChem CID145481719
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
SMILESCCc1cc(-c2c(C(N)=O)ccc(OC)c2OC)ccc1C(C)(C)C#N
InChIInChI=1S/C21H24N2O3/c1-6-13-11-14(7-9-16(13)21(2,3)12-22)18-15(20(23)24)8-10-17(25-4)19(18)26-5/h7-11H,6H2,1-5H3,(H2,23,24)
InChIKeyRMGRUBJCDIFDBC-UHFFFAOYSA-N
XLogP3.83
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
CID 69044116
2-ethoxy-3,4-dimethoxybenzamide
CID 141309813
6-carbamoyl-2,3-dimethoxybenzoic acid
CID 90976735
2,3-dimethoxybenzamide;hydrate
CID 141005510
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65394428
1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid
CID 87190724
4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide
CID 167809005
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611242
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65393806
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide (CID 145481719) is 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide is CCc1cc(-c2c(C(N)=O)ccc(OC)c2OC)ccc1C(C)(C)C#N.
What is the InChIKey of 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is RMGRUBJCDIFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-6-13-11-14(7-9-16(13)21(2,3)12-22)18-15(20(23)24)8-10-17(25-4)19(18)26-5/h7-11H,6H2,1-5H3,(H2,23,24).
What are the key properties of 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 352.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 145481719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).