1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide

C21H26N2O4 — CID 109051107

IUPAC1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H26N2O4/c1-4-5-11-22-20(24)16-7-6-8-17(13-16)21(25)23-14-15-9-10-18(26-2)19(12-15)27-3/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySBIUOLYTDWLWDF-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.16
Rot. Bonds9

About 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide

1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 109051107) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID109051107
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H26N2O4/c1-4-5-11-22-20(24)16-7-6-8-17(13-16)21(25)23-14-15-9-10-18(26-2)19(12-15)27-3/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySBIUOLYTDWLWDF-UHFFFAOYSA-N
XLogP3.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-butyl-5-N-[(3,4-dimethoxyphenyl)methyl]pyridine-3,5-dicarboxamide
CID 109101964
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248
3-N-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109055697
N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxybenzamide
CID 43397926
3-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109050721
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-pentylpyridine-2,4-dicarboxamide
CID 109088557
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051077
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide (CID 109051107) is 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is SBIUOLYTDWLWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-5-11-22-20(24)16-7-6-8-17(13-16)21(25)23-14-15-9-10-18(26-2)19(12-15)27-3/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide?
1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).