[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

C21H33N2O3+ — CID 6963032

IUPAC[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1OC
InChIInChI=1S/C21H32N2O3/c1-16-6-5-11-23(14-16)21(24)17-9-12-22(13-10-17)15-18-7-4-8-19(25-2)20(18)26-3/h4,7-8,16-17H,5-6,9-15H2,1-3H3/p+1/t16-/m1/s1
InChIKeyORKZMDNJJAXCFW-MRXNPFEDSA-O
MW361.51 g/mol
LogP1.76
Rot. Bonds5

About [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (PubChem CID 6963032) has the molecular formula C21H33N2O3+ and a molecular weight of 361.51 g/mol. Its IUPAC name is [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
PubChem CID6963032
Molecular FormulaC21H33N2O3+
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
SMILESCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1OC
InChIInChI=1S/C21H32N2O3/c1-16-6-5-11-23(14-16)21(24)17-9-12-22(13-10-17)15-18-7-4-8-19(25-2)20(18)26-3/h4,7-8,16-17H,5-6,9-15H2,1-3H3/p+1/t16-/m1/s1
InChIKeyORKZMDNJJAXCFW-MRXNPFEDSA-O
XLogP1.76
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 7471877
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 7471884
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 7299453
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
2-(2,5-dimethoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 78869004

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (CID 6963032) is [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is COc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1OC.
What is the InChIKey of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
The InChIKey is ORKZMDNJJAXCFW-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H32N2O3/c1-16-6-5-11-23(14-16)21(24)17-9-12-22(13-10-17)15-18-7-4-8-19(25-2)20(18)26-3/h4,7-8,16-17H,5-6,9-15H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone has a molecular weight of 361.51 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 6963032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).