[2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

C17H32N2O — CID 120639137

IUPAC[2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCC(C)CCC1CCCCN1C(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C17H32N2O/c1-13(2)7-8-16-6-4-5-11-19(16)17(20)15-9-10-18-14(3)12-15/h13-16,18H,4-12H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyAJHHPRVWAVNOEO-KSCSMHSMSA-N
MW280.46 g/mol
LogP3.19
Rot. Bonds4

About [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

[2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120639137) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120639137
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name[2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCC(C)CCC1CCCCN1C(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C17H32N2O/c1-13(2)7-8-16-6-4-5-11-19(16)17(20)15-9-10-18-14(3)12-15/h13-16,18H,4-12H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyAJHHPRVWAVNOEO-KSCSMHSMSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120639137) is [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is CC(C)CCC1CCCCN1C(=O)[C@H]1CCN[C@@H](C)C1.
What is the InChIKey of [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is AJHHPRVWAVNOEO-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H32N2O/c1-13(2)7-8-16-6-4-5-11-19(16)17(20)15-9-10-18-14(3)12-15/h13-16,18H,4-12H2,1-3H3/t14-,15-,16?/m0/s1.
What are the key properties of [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
[2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 280.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120639137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).