N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide

C25H40N2O2 — CID 42705710

IUPACN-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide
SMILESCC(CC(=O)NCCCN(C(=O)C1CCCCC1)c1ccccc1)CC(C)(C)C
InChIInChI=1S/C25H40N2O2/c1-20(19-25(2,3)4)18-23(28)26-16-11-17-27(22-14-9-6-10-15-22)24(29)21-12-7-5-8-13-21/h6,9-10,14-15,20-21H,5,7-8,11-13,16-19H2,1-4H3,(H,26,28)
InChIKeyVZCPNJXAEXYYSU-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.57
Rot. Bonds9

About N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide

N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide (PubChem CID 42705710) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide
PubChem CID42705710
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC NameN-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide
SMILESCC(CC(=O)NCCCN(C(=O)C1CCCCC1)c1ccccc1)CC(C)(C)C
InChIInChI=1S/C25H40N2O2/c1-20(19-25(2,3)4)18-23(28)26-16-11-17-27(22-14-9-6-10-15-22)24(29)21-12-7-5-8-13-21/h6,9-10,14-15,20-21H,5,7-8,11-13,16-19H2,1-4H3,(H,26,28)
InChIKeyVZCPNJXAEXYYSU-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorophenyl)carbamoylamino]propyl]-N-phenylcyclohexanecarboxamide
CID 42705713
N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide
CID 42705712
N-ethyl-N-phenylcyclohexanecarboxamide
CID 3884538
N-[3-(cyclopropylamino)propyl]-3,5,5-trimethylhexanamide
CID 43596504
1-cycloheptyl-3,5,5-trimethylhexan-1-one
CID 115794795
N-butan-2-yl-N-phenylcyclohexanecarboxamide
CID 153425263
N-ethyl-N-phenylcyclobutanecarboxamide
CID 39946342
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3,5,5-trimethylhexanamide
CID 42725908
N-[3-(3-methylbutanoylamino)propyl]-N-phenyloctanamide
CID 42702502
N-(cyanomethyl)-N-phenylcyclohexanecarboxamide
CID 82130138
3-amino-N-[3-(N-methylanilino)propyl]butanamide
CID 60835666
N-benzyl-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 46052504

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide?
The IUPAC name of N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide (CID 42705710) is N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide?
The canonical SMILES for N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide is CC(CC(=O)NCCCN(C(=O)C1CCCCC1)c1ccccc1)CC(C)(C)C.
What is the InChIKey of N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide?
The InChIKey is VZCPNJXAEXYYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-20(19-25(2,3)4)18-23(28)26-16-11-17-27(22-14-9-6-10-15-22)24(29)21-12-7-5-8-13-21/h6,9-10,14-15,20-21H,5,7-8,11-13,16-19H2,1-4H3,(H,26,28).
What are the key properties of N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide?
N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide has a molecular weight of 400.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(3,5,5-trimethylhexanoylamino)propyl]cyclohexanecarboxamide is sourced from PubChem (CID 42705710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).