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

C20H31N2O3+ — CID 6939919

IUPAC(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)c1OC
InChIInChI=1S/C20H30N2O3/c1-15-6-4-7-16(14-15)21-10-12-22(13-11-21)20(23)17-8-5-9-18(24-2)19(17)25-3/h5,8-9,15-16H,4,6-7,10-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyMRYKBYYRAIPCLI-HZPDHXFCSA-O
MW347.48 g/mol
LogP1.62
Rot. Bonds4

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

(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (PubChem CID 6939919) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
PubChem CID6939919
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Name(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)c1OC
InChIInChI=1S/C20H30N2O3/c1-15-6-4-7-16(14-15)21-10-12-22(13-11-21)20(23)17-8-5-9-18(24-2)19(17)25-3/h5,8-9,15-16H,4,6-7,10-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyMRYKBYYRAIPCLI-HZPDHXFCSA-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 (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6963372
(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
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 124741062
CID 163403651
CID 163403651

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (CID 6939919) is (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is COc1cccc(C(=O)N2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is MRYKBYYRAIPCLI-HZPDHXFCSA-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)17-8-5-9-18(24-2)19(17)25-3/h5,8-9,15-16H,4,6-7,10-14H2,1-3H3/p+1/t15-,16-/m1/s1.
What are the key properties of (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-[(1R,3R)-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 (2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 6939919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).