3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one

C16H30N2O — CID 58333437

IUPAC3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCCC1CN1CCCCC1
InChIInChI=1S/C16H30N2O/c1-14(2)12-16(19)18-11-7-4-8-15(18)13-17-9-5-3-6-10-17/h14-15H,3-13H2,1-2H3
InChIKeyKUGQPOTZBHBLJW-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.90
Rot. Bonds4

About 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one

3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 58333437) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID58333437
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCCC1CN1CCCCC1
InChIInChI=1S/C16H30N2O/c1-14(2)12-16(19)18-11-7-4-8-15(18)13-17-9-5-3-6-10-17/h14-15H,3-13H2,1-2H3
InChIKeyKUGQPOTZBHBLJW-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one (CID 58333437) is 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCCC1CN1CCCCC1.
What is the InChIKey of 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is KUGQPOTZBHBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-14(2)12-16(19)18-11-7-4-8-15(18)13-17-9-5-3-6-10-17/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one?
3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58333437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).