[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H33N2O4+ — CID 6963372

IUPAC[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32N2O4/c1-15-6-5-7-17(12-15)22-8-10-23(11-9-22)21(24)16-13-18(25-2)20(27-4)19(14-16)26-3/h13-15,17H,5-12H2,1-4H3/p+1/t15-,17+/m0/s1
InChIKeyFRMFDAOHDIRWBV-DOTOQJQBSA-O
MW377.51 g/mol
LogP1.63
Rot. Bonds5

About [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 6963372) has the molecular formula C21H33N2O4+ and a molecular weight of 377.51 g/mol. Its IUPAC name is [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID6963372
Molecular FormulaC21H33N2O4+
Molecular Weight377.51 g/mol
Exact Mass377.24
IUPAC Name[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32N2O4/c1-15-6-5-7-17(12-15)22-8-10-23(11-9-22)21(24)16-13-18(25-2)20(27-4)19(14-16)26-3/h13-15,17H,5-12H2,1-4H3/p+1/t15-,17+/m0/s1
InChIKeyFRMFDAOHDIRWBV-DOTOQJQBSA-O
XLogP1.63
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939968
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
(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]-pyridin-4-ylmethanone
CID 6944865
[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944868
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933
(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 4744244
(3,5-dimethoxyphenyl)-[4-(4-methylcyclohexyl)piperazin-4-ium-1-yl]methanone
CID 4743859
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
furan-2-yl-[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939767

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 6963372) is [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FRMFDAOHDIRWBV-DOTOQJQBSA-O. The full InChI is InChI=1S/C21H32N2O4/c1-15-6-5-7-17(12-15)22-8-10-23(11-9-22)21(24)16-13-18(25-2)20(27-4)19(14-16)26-3/h13-15,17H,5-12H2,1-4H3/p+1/t15-,17+/m0/s1.
What are the key properties of [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 377.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 6963372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).