1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide

C21H26N2O2 — CID 109051156

IUPAC1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H26N2O2/c1-4-5-13-22-20(24)17-7-6-8-18(14-17)21(25)23-19-11-9-16(10-12-19)15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCXUGXEMESALQHW-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.59
Rot. Bonds7

About 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide

1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide (PubChem CID 109051156) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
PubChem CID109051156
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H26N2O2/c1-4-5-13-22-20(24)17-7-6-8-18(14-17)21(25)23-19-11-9-16(10-12-19)15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCXUGXEMESALQHW-UHFFFAOYSA-N
XLogP4.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-butyl-3-N-methyl-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056374
1-N-butyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051224
N-[4-(butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17195208
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
1-N-butyl-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109051202
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
3-N-(4-ethylphenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050379
1-N-butyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109051163
1-N-butyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051078
3-iodo-N-(4-propan-2-ylphenyl)benzamide
CID 1154174
1-N-pentyl-3-N-(2-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056283
3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050428

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide (CID 109051156) is 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is CXUGXEMESALQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-5-13-22-20(24)17-7-6-8-18(14-17)21(25)23-19-11-9-16(10-12-19)15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 338.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).