[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone

C18H31N3O — CID 100845119

IUPAC[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCN1CCCC[C@H]1CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H31N3O/c1-19-10-6-5-9-17(19)15-20-11-13-21(14-12-20)18(22)16-7-3-2-4-8-16/h2-3,16-17H,4-15H2,1H3/t16-,17+/m1/s1
InChIKeyUOXVVGKYBVOXKC-SJORKVTESA-N
MW305.47 g/mol
LogP1.97
Rot. Bonds3

About [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 100845119) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID100845119
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCN1CCCC[C@H]1CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H31N3O/c1-19-10-6-5-9-17(19)15-20-11-13-21(14-12-20)18(22)16-7-3-2-4-8-16/h2-3,16-17H,4-15H2,1H3/t16-,17+/m1/s1
InChIKeyUOXVVGKYBVOXKC-SJORKVTESA-N
XLogP1.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone (CID 100845119) is [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone is CN1CCCC[C@H]1CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is UOXVVGKYBVOXKC-SJORKVTESA-N. The full InChI is InChI=1S/C18H31N3O/c1-19-10-6-5-9-17(19)15-20-11-13-21(14-12-20)18(22)16-7-3-2-4-8-16/h2-3,16-17H,4-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 305.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 100845119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).