1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide

C23H30N2O4 — CID 109048227

IUPAC1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(C(=O)NCCC(C)C)cc2)cc1OC
InChIInChI=1S/C23H30N2O4/c1-16(2)11-13-24-22(26)18-6-8-19(9-7-18)23(27)25-14-12-17-5-10-20(28-3)21(15-17)29-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyKBRKVSOZVQAVLM-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.45
Rot. Bonds10

About 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide

1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide (PubChem CID 109048227) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
PubChem CID109048227
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(C(=O)NCCC(C)C)cc2)cc1OC
InChIInChI=1S/C23H30N2O4/c1-16(2)11-13-24-22(26)18-6-8-19(9-7-18)23(27)25-14-12-17-5-10-20(28-3)21(15-17)29-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyKBRKVSOZVQAVLM-UHFFFAOYSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109138571
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109173781
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropylamino)pyridine-3-carboxamide
CID 109151811
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[2-(4-fluorophenyl)ethyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112790971
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide (CID 109048227) is 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide is COc1ccc(CCNC(=O)c2ccc(C(=O)NCCC(C)C)cc2)cc1OC.
What is the InChIKey of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide?
The InChIKey is KBRKVSOZVQAVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16(2)11-13-24-22(26)18-6-8-19(9-7-18)23(27)25-14-12-17-5-10-20(28-3)21(15-17)29-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide?
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide has a molecular weight of 398.50 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109048227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).