1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide

C21H26N2O3 — CID 109051097

IUPAC1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1
InChIInChI=1S/C21H26N2O3/c1-3-4-13-22-20(24)17-6-5-7-18(15-17)21(25)23-14-12-16-8-10-19(26-2)11-9-16/h5-11,15H,3-4,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZQJLMFISIMNUST-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.20
Rot. Bonds9

About 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide

1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 109051097) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
PubChem CID109051097
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1
InChIInChI=1S/C21H26N2O3/c1-3-4-13-22-20(24)17-6-5-7-18(15-17)21(25)23-14-12-16-8-10-19(26-2)11-9-16/h5-11,15H,3-4,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZQJLMFISIMNUST-UHFFFAOYSA-N
XLogP3.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
3-N-(4-fluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055517
1-N-[2-(4-fluorophenyl)ethyl]-3-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055448
3-(4-ethylpiperazine-1-carbonyl)-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 109053657
3-methoxy-N-tridecylbenzamide
CID 139819898
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051107

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide (CID 109051097) is 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1.
What is the InChIKey of 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is ZQJLMFISIMNUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-4-13-22-20(24)17-6-5-7-18(15-17)21(25)23-14-12-16-8-10-19(26-2)11-9-16/h5-11,15H,3-4,12-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).