N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide

C32H54N2O3 — CID 154144642

IUPACN-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1OCNC(=O)C1CCCCC1
InChIInChI=1S/C32H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31(35)34-29-24-20-21-25-30(29)37-27-33-32(36)28-22-17-16-18-23-28/h20-21,24-25,28H,2-19,22-23,26-27H2,1H3,(H,33,36)(H,34,35)
InChIKeyHPEZTTUIPKKLOE-UHFFFAOYSA-N
MW514.80 g/mol
LogP8.92
Rot. Bonds21

About N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide

N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide (PubChem CID 154144642) has the molecular formula C32H54N2O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide
PubChem CID154144642
Molecular FormulaC32H54N2O3
Molecular Weight514.80 g/mol
Exact Mass514.41
IUPAC NameN-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1OCNC(=O)C1CCCCC1
InChIInChI=1S/C32H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31(35)34-29-24-20-21-25-30(29)37-27-33-32(36)28-22-17-16-18-23-28/h20-21,24-25,28H,2-19,22-23,26-27H2,1H3,(H,33,36)(H,34,35)
InChIKeyHPEZTTUIPKKLOE-UHFFFAOYSA-N
XLogP8.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)octanamide
CID 4158866
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
N-cyclohexyl-2-(dodecanoylamino)benzamide
CID 25137451
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
N-(2-phenoxyphenyl)decanamide
CID 4091110
N-[2-oxo-2-(2-propan-2-yloxyanilino)ethyl]cyclohexanecarboxamide
CID 112998973
N-[3-(3-butoxyanilino)-3-oxopropyl]cyclohexanecarboxamide
CID 86877953
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]pentanamide
CID 43369499
N-[2-(2-methoxyanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112998571
N-[(2-butoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 17087162
N-naphthalen-1-yldodecanamide
CID 588517

Frequently Asked Questions

What is the IUPAC name of N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide (CID 154144642) is N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1OCNC(=O)C1CCCCC1.
What is the InChIKey of N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide?
The InChIKey is HPEZTTUIPKKLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31(35)34-29-24-20-21-25-30(29)37-27-33-32(36)28-22-17-16-18-23-28/h20-21,24-25,28H,2-19,22-23,26-27H2,1H3,(H,33,36)(H,34,35).
What are the key properties of N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide?
N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide has a molecular weight of 514.80 g/mol, XLogP of 8.92, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(octadecanoylamino)phenoxy]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 154144642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).