[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone

C26H41NO3 — CID 176697105

IUPAC[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCCC1CCCC(C(C)C(O)OCc2ccc(C(=O)N3CCCC3)cc2)C1C
InChIInChI=1S/C26H41NO3/c1-4-5-9-22-10-8-11-24(19(22)2)20(3)26(29)30-18-21-12-14-23(15-13-21)25(28)27-16-6-7-17-27/h12-15,19-20,22,24,26,29H,4-11,16-18H2,1-3H3
InChIKeyHYIKKGWYLPHSGR-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.64
Rot. Bonds9

About [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 176697105) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID176697105
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCCC1CCCC(C(C)C(O)OCc2ccc(C(=O)N3CCCC3)cc2)C1C
InChIInChI=1S/C26H41NO3/c1-4-5-9-22-10-8-11-24(19(22)2)20(3)26(29)30-18-21-12-14-23(15-13-21)25(28)27-16-6-7-17-27/h12-15,19-20,22,24,26,29H,4-11,16-18H2,1-3H3
InChIKeyHYIKKGWYLPHSGR-UHFFFAOYSA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 60646026
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 79028319
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110809297
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
4-cyclobutyl-1-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 166370448
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 176697105) is [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone is CCCCC1CCCC(C(C)C(O)OCc2ccc(C(=O)N3CCCC3)cc2)C1C.
What is the InChIKey of [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HYIKKGWYLPHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-4-5-9-22-10-8-11-24(19(22)2)20(3)26(29)30-18-21-12-14-23(15-13-21)25(28)27-16-6-7-17-27/h12-15,19-20,22,24,26,29H,4-11,16-18H2,1-3H3.
What are the key properties of [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 415.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 176697105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).