3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide

C20H21N3O2 — CID 109056438

IUPAC3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H21N3O2/c1-3-4-12-23(2)20(25)17-7-5-6-16(13-17)19(24)22-18-10-8-15(14-21)9-11-18/h5-11,13H,3-4,12H2,1-2H3,(H,22,24)
InChIKeySHWSJUUVIUCIEP-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.68
Rot. Bonds6

About 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide

3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 109056438) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID109056438
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H21N3O2/c1-3-4-12-23(2)20(25)17-7-5-6-16(13-17)19(24)22-18-10-8-15(14-21)9-11-18/h5-11,13H,3-4,12H2,1-2H3,(H,22,24)
InChIKeySHWSJUUVIUCIEP-UHFFFAOYSA-N
XLogP3.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-butyl-3-N-methyl-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056374
3-N-butyl-1-N-(3,4-dimethylphenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056365
3-N-butyl-1-N-(2,6-difluorophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056441
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050938
1-N-(3-cyanophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056658
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
N-butyl-4-[(4-cyanophenyl)sulfamoyl]-N-methylbenzamide
CID 109061458
3-N-benzyl-1-N-(4-cyanophenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109056164
3-N-butyl-1-N-(2,5-dimethoxyphenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056400
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 59190831
1-N-butyl-3-N,3-N-diethyl-1-N-methylbenzene-1,3-dicarboxamide
CID 109055821

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide (CID 109056438) is 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide is CCCCN(C)C(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is SHWSJUUVIUCIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-4-12-23(2)20(25)17-7-5-6-16(13-17)19(24)22-18-10-8-15(14-21)9-11-18/h5-11,13H,3-4,12H2,1-2H3,(H,22,24).
What are the key properties of 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 109056438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).