3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C21H38N2O — CID 45249688

IUPAC3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)=CCCC(C)CN1CCC(CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H38N2O/c1-18(2)7-6-8-19(3)17-22-15-11-20(12-16-22)9-10-21(24)23-13-4-5-14-23/h7,19-20H,4-6,8-17H2,1-3H3
InChIKeyKQVJFCWZXVQXBW-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.48
Rot. Bonds8

About 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 45249688) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID45249688
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)=CCCC(C)CN1CCC(CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H38N2O/c1-18(2)7-6-8-19(3)17-22-15-11-20(12-16-22)9-10-21(24)23-13-4-5-14-23/h7,19-20H,4-6,8-17H2,1-3H3
InChIKeyKQVJFCWZXVQXBW-UHFFFAOYSA-N
XLogP4.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2,6-dimethylhept-5-enyl]piperidine-4-carboxamide
CID 26458004
[(3S)-1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-3-yl]methanol
CID 51980420
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
1-[4-(2-methylpropyl)piperazin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62210402
1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
CID 70403089
4-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120560088
1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 25280992
3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 43768079
3-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25283958
5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 70472954
2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78856763
3-cyclohexyl-1-[(2R)-2-propan-2-ylpiperidin-1-yl]propan-1-one
CID 99808840

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 45249688) is 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C)=CCCC(C)CN1CCC(CCC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KQVJFCWZXVQXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O/c1-18(2)7-6-8-19(3)17-22-15-11-20(12-16-22)9-10-21(24)23-13-4-5-14-23/h7,19-20H,4-6,8-17H2,1-3H3.
What are the key properties of 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 334.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 45249688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).