1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one

C19H34N2O — CID 99832564

IUPAC1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC1=CCC[C@H](C)[C@H]1CNC1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H34N2O/c1-14(2)12-19(22)21-10-8-17(9-11-21)20-13-18-15(3)6-5-7-16(18)4/h6,14,16-18,20H,5,7-13H2,1-4H3/t16-,18-/m0/s1
InChIKeyQJYXBDCTBAXQDV-WMZOPIPTSA-N
MW306.49 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 99832564) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID99832564
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC1=CCC[C@H](C)[C@H]1CNC1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H34N2O/c1-14(2)12-19(22)21-10-8-17(9-11-21)20-13-18-15(3)6-5-7-16(18)4/h6,14,16-18,20H,5,7-13H2,1-4H3/t16-,18-/m0/s1
InChIKeyQJYXBDCTBAXQDV-WMZOPIPTSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one (CID 99832564) is 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one is CC1=CCC[C@H](C)[C@H]1CNC1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QJYXBDCTBAXQDV-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H34N2O/c1-14(2)12-19(22)21-10-8-17(9-11-21)20-13-18-15(3)6-5-7-16(18)4/h6,14,16-18,20H,5,7-13H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 306.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 99832564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).