1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one

C20H37N2O2+ — CID 159328548

IUPAC1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCC(CC2CC[N+](C)(CC(=O)CC)CC2)CC1
InChIInChI=1S/C20H37N2O2/c1-4-19(23)15-21-10-6-17(7-11-21)14-18-8-12-22(3,13-9-18)16-20(24)5-2/h17-18H,4-16H2,1-3H3/q+1
InChIKeyUIYNQXNRGJFVES-UHFFFAOYSA-N
MW337.53 g/mol
LogP2.90
Rot. Bonds8

About 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one

1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one (PubChem CID 159328548) has the molecular formula C20H37N2O2+ and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one
PubChem CID159328548
Molecular FormulaC20H37N2O2+
Molecular Weight337.53 g/mol
Exact Mass337.28
IUPAC Name1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCC(CC2CC[N+](C)(CC(=O)CC)CC2)CC1
InChIInChI=1S/C20H37N2O2/c1-4-19(23)15-21-10-6-17(7-11-21)14-18-8-12-22(3,13-9-18)16-20(24)5-2/h17-18H,4-16H2,1-3H3/q+1
InChIKeyUIYNQXNRGJFVES-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one with MolForge

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Related Compounds

1-[4-(bromomethyl)piperidin-1-yl]butan-2-one
CID 91239007
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 176575948
1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-1-yl]butan-2-one
CID 178000182
1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane
CID 176576859
1-cyclopropyl-2-(4-ethylpiperidin-1-yl)ethanone
CID 63913438
1-piperazin-1-ylbutan-2-one;hydrochloride
CID 69258100
1-(3-methylpiperidin-1-yl)butan-2-one
CID 62039923
3,3-dimethyl-1-(4-propylpiperidin-1-yl)butan-2-one
CID 62205767
2-(4-ethylpiperidin-1-yl)acetamide
CID 23381133
1-[4-[(2,2-dimethyl-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]butan-2-one
CID 176581054
1-propyl-4-[(1-propylpiperidin-4-yl)methyl]piperidine
CID 172611487
1-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)butan-2-one
CID 170177648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one (CID 159328548) is 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one is CCC(=O)CN1CCC(CC2CC[N+](C)(CC(=O)CC)CC2)CC1.
What is the InChIKey of 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one?
The InChIKey is UIYNQXNRGJFVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O2/c1-4-19(23)15-21-10-6-17(7-11-21)14-18-8-12-22(3,13-9-18)16-20(24)5-2/h17-18H,4-16H2,1-3H3/q+1.
What are the key properties of 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one?
1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one has a molecular weight of 337.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 159328548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).