N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide

C27H43NO — CID 22814521

IUPACN-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide
SMILESCCCCC[C@H]1C[C@H]1C[C@H]1C[C@H]1CCCCCCCC(=O)Nc1ccccc1C
InChIInChI=1S/C27H43NO/c1-3-4-8-14-22-18-24(22)20-25-19-23(25)15-9-6-5-7-10-17-27(29)28-26-16-12-11-13-21(26)2/h11-13,16,22-25H,3-10,14-15,17-20H2,1-2H3,(H,28,29)/t22-,23+,24-,25+/m0/s1
InChIKeyACSZHVIBQIYJSL-FQUZAXHOSA-N
MW397.65 g/mol
LogP7.91
Rot. Bonds15

About N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide

N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide (PubChem CID 22814521) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide
PubChem CID22814521
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
IUPAC NameN-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide
SMILESCCCCC[C@H]1C[C@H]1C[C@H]1C[C@H]1CCCCCCCC(=O)Nc1ccccc1C
InChIInChI=1S/C27H43NO/c1-3-4-8-14-22-18-24(22)20-25-19-23(25)15-9-6-5-7-10-17-27(29)28-26-16-12-11-13-21(26)2/h11-13,16,22-25H,3-10,14-15,17-20H2,1-2H3,(H,28,29)/t22-,23+,24-,25+/m0/s1
InChIKeyACSZHVIBQIYJSL-FQUZAXHOSA-N
XLogP7.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-ethylphenyl)heptanamide
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N-(2-ethylphenyl)undecanamide
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9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
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N-(2-chlorophenyl)octanamide
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CID 68839220

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide?
The IUPAC name of N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide (CID 22814521) is N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide.
What is the SMILES notation for N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide?
The canonical SMILES for N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide is CCCCC[C@H]1C[C@H]1C[C@H]1C[C@H]1CCCCCCCC(=O)Nc1ccccc1C.
What is the InChIKey of N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide?
The InChIKey is ACSZHVIBQIYJSL-FQUZAXHOSA-N. The full InChI is InChI=1S/C27H43NO/c1-3-4-8-14-22-18-24(22)20-25-19-23(25)15-9-6-5-7-10-17-27(29)28-26-16-12-11-13-21(26)2/h11-13,16,22-25H,3-10,14-15,17-20H2,1-2H3,(H,28,29)/t22-,23+,24-,25+/m0/s1.
What are the key properties of N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide?
N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide has a molecular weight of 397.65 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-8-[(1R,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]octanamide is sourced from PubChem (CID 22814521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).