3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine

C24H45N — CID 123523573

IUPAC3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine
SMILESCCC(C)C1CCC(CCCCC2CN(C)CC2C)CC1C1CCC1
InChIInChI=1S/C24H45N/c1-5-18(2)23-14-13-20(15-24(23)21-11-8-12-21)9-6-7-10-22-17-25(4)16-19(22)3/h18-24H,5-17H2,1-4H3
InChIKeySCWILXFNXBVFLL-UHFFFAOYSA-N
MW347.63 g/mol
LogP6.62
Rot. Bonds8

About 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine

3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine (PubChem CID 123523573) has the molecular formula C24H45N and a molecular weight of 347.63 g/mol. Its IUPAC name is 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine.

Molecular Properties

Compound Name3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine
PubChem CID123523573
Molecular FormulaC24H45N
Molecular Weight347.63 g/mol
Exact Mass347.36
IUPAC Name3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine
SMILESCCC(C)C1CCC(CCCCC2CN(C)CC2C)CC1C1CCC1
InChIInChI=1S/C24H45N/c1-5-18(2)23-14-13-20(15-24(23)21-11-8-12-21)9-6-7-10-22-17-25(4)16-19(22)3/h18-24H,5-17H2,1-4H3
InChIKeySCWILXFNXBVFLL-UHFFFAOYSA-N
XLogP6.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-4-pentylpyrrolidine
CID 145095379
7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 53438681
1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140848336
3-cyclobutyl-4-ethyl-1-methylpyrrolidine;ethane
CID 91585358
4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 123912023
3-butyl-1,4-dimethylpiperidine
CID 145095542
2-butan-2-yl-5-cyclopentylcyclopentan-1-ol
CID 22937274
3-cyclopentyl-1,4-dimethylpyrrolidine
CID 155424989
9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane
CID 143566495
(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane
CID 58965476
1-butan-2-yl-3-methyl-2-(6-methylheptyl)cyclohexane
CID 143260975
2-butan-2-ylcyclobutane-1-carboxylic acid
CID 81008114

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine?
The IUPAC name of 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine (CID 123523573) is 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine.
What is the SMILES notation for 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine?
The canonical SMILES for 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine is CCC(C)C1CCC(CCCCC2CN(C)CC2C)CC1C1CCC1.
What is the InChIKey of 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine?
The InChIKey is SCWILXFNXBVFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N/c1-5-18(2)23-14-13-20(15-24(23)21-11-8-12-21)9-6-7-10-22-17-25(4)16-19(22)3/h18-24H,5-17H2,1-4H3.
What are the key properties of 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine?
3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine has a molecular weight of 347.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine is sourced from PubChem (CID 123523573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).