1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one

C19H33N2O+ — CID 6944878

IUPAC1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C19H32N2O/c22-19(11-10-17-6-4-5-7-17)21-14-12-20(13-15-21)16-18-8-2-1-3-9-18/h1-2,17-18H,3-16H2/p+1/t18-/m1/s1
InChIKeyZOININOYIASADC-GOSISDBHSA-O
MW305.49 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one

1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 6944878) has the molecular formula C19H33N2O+ and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one
PubChem CID6944878
Molecular FormulaC19H33N2O+
Molecular Weight305.49 g/mol
Exact Mass305.26
IUPAC Name1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C19H32N2O/c22-19(11-10-17-6-4-5-7-17)21-14-12-20(13-15-21)16-18-8-2-1-3-9-18/h1-2,17-18H,3-16H2/p+1/t18-/m1/s1
InChIKeyZOININOYIASADC-GOSISDBHSA-O
XLogP2.04
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one with MolForge

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Related Compounds

1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3150593
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
CID 6962923
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 7344639
(3-chlorophenyl)-[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108845
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6970799
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
1-[4-(bromomethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 80677357
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
3-cyclopentyl-1-(4-cyclopropylidenepiperidin-1-yl)propan-1-one
CID 121187051
4-(3-cyclopentylpropanoyl)-1,4-diazepane-1-carboxamide
CID 143680696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one (CID 6944878) is 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is ZOININOYIASADC-GOSISDBHSA-O. The full InChI is InChI=1S/C19H32N2O/c22-19(11-10-17-6-4-5-7-17)21-14-12-20(13-15-21)16-18-8-2-1-3-9-18/h1-2,17-18H,3-16H2/p+1/t18-/m1/s1.
What are the key properties of 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one?
1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 305.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 6944878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).