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

C20H31N2O3+ — CID 6939968

IUPAC(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-15-5-4-6-17(11-15)21-7-9-22(10-8-21)20(23)16-12-18(24-2)14-19(13-16)25-3/h12-15,17H,4-11H2,1-3H3/p+1/t15-,17-/m0/s1
InChIKeyYLTGSPQHHXLLCQ-RDJZCZTQSA-O
MW347.48 g/mol
LogP1.62
Rot. Bonds4

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

(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (PubChem CID 6939968) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
PubChem CID6939968
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Name(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-15-5-4-6-17(11-15)21-7-9-22(10-8-21)20(23)16-12-18(24-2)14-19(13-16)25-3/h12-15,17H,4-11H2,1-3H3/p+1/t15-,17-/m0/s1
InChIKeyYLTGSPQHHXLLCQ-RDJZCZTQSA-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 (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 4744244
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6963372
(3,5-dimethoxyphenyl)-[4-(4-methylcyclohexyl)piperazin-4-ium-1-yl]methanone
CID 4743859
[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
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933
(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939919
furan-2-yl-[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939767
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160
(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (CID 6939968) is (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is YLTGSPQHHXLLCQ-RDJZCZTQSA-O. The full InChI is InChI=1S/C20H30N2O3/c1-15-5-4-6-17(11-15)21-7-9-22(10-8-21)20(23)16-12-18(24-2)14-19(13-16)25-3/h12-15,17H,4-11H2,1-3H3/p+1/t15-,17-/m0/s1.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
(3,5-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 (3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 6939968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).