3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one

C11H21INO- — CID 172604494

IUPAC3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one
SMILESC[I-]N1CCC(CC(=O)C(C)C)CC1
InChIInChI=1S/C11H21INO/c1-9(2)11(14)8-10-4-6-13(12-3)7-5-10/h9-10H,4-8H2,1-3H3/q-1
InChIKeyARBJIFHCLIQENL-UHFFFAOYSA-N
MW310.20 g/mol
LogP-1.05
Rot. Bonds4

About 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one

3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one (PubChem CID 172604494) has the molecular formula C11H21INO- and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one
PubChem CID172604494
Molecular FormulaC11H21INO-
Molecular Weight310.20 g/mol
Exact Mass310.07
IUPAC Name3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one
SMILESC[I-]N1CCC(CC(=O)C(C)C)CC1
InChIInChI=1S/C11H21INO/c1-9(2)11(14)8-10-4-6-13(12-3)7-5-10/h9-10H,4-8H2,1-3H3/q-1
InChIKeyARBJIFHCLIQENL-UHFFFAOYSA-N
XLogP-1.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]butan-2-one
CID 153390625
1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-methylbutan-2-one
CID 155710662
3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 153444618
ethane;3-methyl-1-piperidin-4-ylbutan-2-one
CID 172604297
3-methyl-1-(1-propan-2-ylazetidin-3-yl)butan-2-one
CID 147367258
methane;4-(3-methyl-2-oxobutyl)cyclohexane-1-carboxamide
CID 159920641
3-methyl-1-(3-methylcyclobutyl)butan-2-one
CID 157464694
3-methyl-1-(3-methylcyclopentyl)butan-2-one
CID 167693796
1-[1-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-3-methylbutan-2-one
CID 165059219
1-cyclopentyl-3-methylbutan-2-one;thiophene
CID 174398739
1-(3-fluorocyclobutyl)-3-methylbutan-2-one
CID 158355329
1-cyclohexyl-3-methylbutan-2-one;thiophene
CID 174439786

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one (CID 172604494) is 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one is C[I-]N1CCC(CC(=O)C(C)C)CC1.
What is the InChIKey of 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one?
The InChIKey is ARBJIFHCLIQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21INO/c1-9(2)11(14)8-10-4-6-13(12-3)7-5-10/h9-10H,4-8H2,1-3H3/q-1.
What are the key properties of 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one?
3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one has a molecular weight of 310.20 g/mol, XLogP of -1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyliodanuidylpiperidin-4-yl)butan-2-one is sourced from PubChem (CID 172604494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).