[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H31N2O4+ — CID 6970799

IUPAC[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](C[C@H]3CC=CCC3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O4/c1-25-18-13-17(14-19(26-2)20(18)27-3)21(24)23-11-9-22(10-12-23)15-16-7-5-4-6-8-16/h4-5,13-14,16H,6-12,15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyIHBIFAFLCFSOQP-INIZCTEOSA-O
MW375.49 g/mol
LogP1.41
Rot. Bonds6

About [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 6970799) has the molecular formula C21H31N2O4+ and a molecular weight of 375.49 g/mol. Its IUPAC name is [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID6970799
Molecular FormulaC21H31N2O4+
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](C[C@H]3CC=CCC3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O4/c1-25-18-13-17(14-19(26-2)20(18)27-3)21(24)23-11-9-22(10-12-23)15-16-7-5-4-6-8-16/h4-5,13-14,16H,6-12,15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyIHBIFAFLCFSOQP-INIZCTEOSA-O
XLogP1.41
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 7344639
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108846
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389438
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6963372

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 6970799) is [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC[NH+](C[C@H]3CC=CCC3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is IHBIFAFLCFSOQP-INIZCTEOSA-O. The full InChI is InChI=1S/C21H30N2O4/c1-25-18-13-17(14-19(26-2)20(18)27-3)21(24)23-11-9-22(10-12-23)15-16-7-5-4-6-8-16/h4-5,13-14,16H,6-12,15H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 375.49 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 6970799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).