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

C20H31N2O3+ — CID 6937136

IUPAC(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1
InChIInChI=1S/C20H30N2O3/c1-15-6-4-7-16(14-15)21-10-12-22(13-11-21)20(23)19-17(24-2)8-5-9-18(19)25-3/h5,8-9,15-16H,4,6-7,10-14H2,1-3H3/p+1/t15-,16-/m0/s1
InChIKeyMAAIIVIYJZJRBX-HOTGVXAUSA-O
MW347.48 g/mol
LogP1.62
Rot. Bonds4

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

(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (PubChem CID 6937136) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
PubChem CID6937136
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Name(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1
InChIInChI=1S/C20H30N2O3/c1-15-6-4-7-16(14-15)21-10-12-22(13-11-21)20(23)19-17(24-2)8-5-9-18(19)25-3/h5,8-9,15-16H,4,6-7,10-14H2,1-3H3/p+1/t15-,16-/m0/s1
InChIKeyMAAIIVIYJZJRBX-HOTGVXAUSA-O
XLogP1.62
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939919
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6963372
(2,6-dimethoxyphenyl)-[4-(3-methylcyclohexyl)piperazin-1-yl]methanone
CID 3150586
(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939968
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933
[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944868
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944865
furan-2-yl-[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939767
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
(2-methoxyphenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-1-yl]methanone
CID 796507
1-(2,6-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117578
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (CID 6937136) is (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is MAAIIVIYJZJRBX-HOTGVXAUSA-O. The full InChI is InChI=1S/C20H30N2O3/c1-15-6-4-7-16(14-15)21-10-12-22(13-11-21)20(23)19-17(24-2)8-5-9-18(19)25-3/h5,8-9,15-16H,4,6-7,10-14H2,1-3H3/p+1/t15-,16-/m0/s1.
What are the key properties of (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 347.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 6937136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).