4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide

C21H31N3O3 — CID 109149868

IUPAC4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
SMILESCCCCCNC(=O)C1CCC(C(=O)Nc2cccc(NC(C)=O)c2)CC1
InChIInChI=1S/C21H31N3O3/c1-3-4-5-13-22-20(26)16-9-11-17(12-10-16)21(27)24-19-8-6-7-18(14-19)23-15(2)25/h6-8,14,16-17H,3-5,9-13H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyKCDVYNJWHVTKPO-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.70
Rot. Bonds8

About 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide

4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide (PubChem CID 109149868) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
PubChem CID109149868
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
SMILESCCCCCNC(=O)C1CCC(C(=O)Nc2cccc(NC(C)=O)c2)CC1
InChIInChI=1S/C21H31N3O3/c1-3-4-5-13-22-20(26)16-9-11-17(12-10-16)21(27)24-19-8-6-7-18(14-19)23-15(2)25/h6-8,14,16-17H,3-5,9-13H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyKCDVYNJWHVTKPO-UHFFFAOYSA-N
XLogP3.70
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
4-N-(3-methylphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144346
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149881
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
4-N-(3-chlorophenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146679
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
4-N-(3-chloro-2-methylphenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149844
1-N'-(3-acetamidophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979810
4-N-(4-chloro-2-methylphenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149846
N-[3-(hexanoylamino)phenyl]piperidine-4-carboxamide
CID 54794464
N-(3-acetylphenyl)-4-butylcyclohexane-1-carboxamide
CID 19206974

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide (CID 109149868) is 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide is CCCCCNC(=O)C1CCC(C(=O)Nc2cccc(NC(C)=O)c2)CC1.
What is the InChIKey of 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
The InChIKey is KCDVYNJWHVTKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-4-5-13-22-20(26)16-9-11-17(12-10-16)21(27)24-19-8-6-7-18(14-19)23-15(2)25/h6-8,14,16-17H,3-5,9-13H2,1-2H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).