[3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone

C20H36N2O — CID 91343808

IUPAC[3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone
SMILESCCCC(CC)CCC1CCN(C(=O)C2CC=CC(NC)C2)C1
InChIInChI=1S/C20H36N2O/c1-4-7-16(5-2)10-11-17-12-13-22(15-17)20(23)18-8-6-9-19(14-18)21-3/h6,9,16-19,21H,4-5,7-8,10-15H2,1-3H3
InChIKeyKRHOTLSKWVLEBW-UHFFFAOYSA-N
MW320.52 g/mol
LogP4.00
Rot. Bonds8

About [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone

[3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone (PubChem CID 91343808) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone
PubChem CID91343808
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name[3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone
SMILESCCCC(CC)CCC1CCN(C(=O)C2CC=CC(NC)C2)C1
InChIInChI=1S/C20H36N2O/c1-4-7-16(5-2)10-11-17-12-13-22(15-17)20(23)18-8-6-9-19(14-18)21-3/h6,9,16-19,21H,4-5,7-8,10-15H2,1-3H3
InChIKeyKRHOTLSKWVLEBW-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone?
The IUPAC name of [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone (CID 91343808) is [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone is CCCC(CC)CCC1CCN(C(=O)C2CC=CC(NC)C2)C1.
What is the InChIKey of [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone?
The InChIKey is KRHOTLSKWVLEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-4-7-16(5-2)10-11-17-12-13-22(15-17)20(23)18-8-6-9-19(14-18)21-3/h6,9,16-19,21H,4-5,7-8,10-15H2,1-3H3.
What are the key properties of [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone?
[3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone has a molecular weight of 320.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethylhexyl)pyrrolidin-1-yl]-[5-(methylamino)cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 91343808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).