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

C20H24N2O2 — CID 109051077

IUPAC1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C20H24N2O2/c1-3-4-12-21-19(23)17-6-5-7-18(13-17)20(24)22-14-16-10-8-15(2)9-11-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPCRFUIJKXVLZLD-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.45
Rot. Bonds7

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

1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 109051077) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID109051077
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C20H24N2O2/c1-3-4-12-21-19(23)17-6-5-7-18(13-17)20(24)22-14-16-10-8-15(2)9-11-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPCRFUIJKXVLZLD-UHFFFAOYSA-N
XLogP3.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.45
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

1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051107
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-[(4-methylphenyl)methylamino]-N-propylbenzamide
CID 43675970
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109051080
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
3-N-cyclohexyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052147
N-benzyl-3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844588
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
3-N-ethyl-1-N-[(4-methylphenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide
CID 109054394
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide (CID 109051077) is 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)NCc2ccc(C)cc2)c1.
What is the InChIKey of 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is PCRFUIJKXVLZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-4-12-21-19(23)17-6-5-7-18(13-17)20(24)22-14-16-10-8-15(2)9-11-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 324.42 g/mol, XLogP of 3.45, 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-methylphenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).