[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone

C20H29N2O3+ — CID 7344639

IUPAC[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C20H28N2O3/c1-24-17-9-6-10-18(25-2)19(17)20(23)22-13-11-21(12-14-22)15-16-7-4-3-5-8-16/h3-4,6,9-10,16H,5,7-8,11-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyVJNMBOSQBCSIPO-MRXNPFEDSA-O
MW345.46 g/mol
LogP1.40
Rot. Bonds5

About [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone

[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 7344639) has the molecular formula C20H29N2O3+ and a molecular weight of 345.46 g/mol. Its IUPAC name is [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID7344639
Molecular FormulaC20H29N2O3+
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C20H28N2O3/c1-24-17-9-6-10-18(25-2)19(17)20(23)22-13-11-21(12-14-22)15-16-7-4-3-5-8-16/h3-4,6,9-10,16H,5,7-8,11-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyVJNMBOSQBCSIPO-MRXNPFEDSA-O
XLogP1.40
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6970799
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108846
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6945648
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one
CID 6944878
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 7344639) is [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is VJNMBOSQBCSIPO-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H28N2O3/c1-24-17-9-6-10-18(25-2)19(17)20(23)22-13-11-21(12-14-22)15-16-7-4-3-5-8-16/h3-4,6,9-10,16H,5,7-8,11-15H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 345.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 7344639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).