2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine

C29H55N3O — CID 143244626

IUPAC2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine
SMILESCCCCC1(CCCC)CN(CCC2CCN(C)C2)C(=C(C)C)N1.O=CCC1CCCCC1
InChIInChI=1S/C21H41N3.C8H14O/c1-6-8-12-21(13-9-7-2)17-24(20(22-21)18(3)4)15-11-19-10-14-23(5)16-19;9-7-6-8-4-2-1-3-5-8/h19,22H,6-17H2,1-5H3;7-8H,1-6H2
InChIKeyACIPAPCOSCKFRA-UHFFFAOYSA-N
MW461.78 g/mol
LogP6.76
Rot. Bonds11

About 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine

2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine (PubChem CID 143244626) has the molecular formula C29H55N3O and a molecular weight of 461.78 g/mol. Its IUPAC name is 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine.

Molecular Properties

Compound Name2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine
PubChem CID143244626
Molecular FormulaC29H55N3O
Molecular Weight461.78 g/mol
Exact Mass461.43
IUPAC Name2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine
SMILESCCCCC1(CCCC)CN(CCC2CCN(C)C2)C(=C(C)C)N1.O=CCC1CCCCC1
InChIInChI=1S/C21H41N3.C8H14O/c1-6-8-12-21(13-9-7-2)17-24(20(22-21)18(3)4)15-11-19-10-14-23(5)16-19;9-7-6-8-4-2-1-3-5-8/h19,22H,6-17H2,1-5H3;7-8H,1-6H2
InChIKeyACIPAPCOSCKFRA-UHFFFAOYSA-N
XLogP6.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine?
The IUPAC name of 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine (CID 143244626) is 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine.
What is the SMILES notation for 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine?
The canonical SMILES for 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine is CCCCC1(CCCC)CN(CCC2CCN(C)C2)C(=C(C)C)N1.O=CCC1CCCCC1.
What is the InChIKey of 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine?
The InChIKey is ACIPAPCOSCKFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3.C8H14O/c1-6-8-12-21(13-9-7-2)17-24(20(22-21)18(3)4)15-11-19-10-14-23(5)16-19;9-7-6-8-4-2-1-3-5-8/h19,22H,6-17H2,1-5H3;7-8H,1-6H2.
What are the key properties of 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine?
2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine has a molecular weight of 461.78 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylacetaldehyde;4,4-dibutyl-1-[2-(1-methylpyrrolidin-3-yl)ethyl]-2-propan-2-ylideneimidazolidine is sourced from PubChem (CID 143244626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).