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

C21H33N2O3+ — CID 7299453

IUPAC[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)c(OC)c1
InChIInChI=1S/C21H32N2O3/c1-16-6-12-23(13-7-16)21(24)17-8-10-22(11-9-17)15-18-4-5-19(25-2)14-20(18)26-3/h4-5,14,16-17H,6-13,15H2,1-3H3/p+1
InChIKeyIMYYWWDXEYSZGR-UHFFFAOYSA-O
MW361.51 g/mol
LogP1.76
Rot. Bonds5

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

[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 7299453) has the molecular formula C21H33N2O3+ and a molecular weight of 361.51 g/mol. Its IUPAC name is [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID7299453
Molecular FormulaC21H33N2O3+
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)c(OC)c1
InChIInChI=1S/C21H32N2O3/c1-16-6-12-23(13-7-16)21(24)17-8-10-22(11-9-17)15-18-4-5-19(25-2)14-20(18)26-3/h4-5,14,16-17H,6-13,15H2,1-3H3/p+1
InChIKeyIMYYWWDXEYSZGR-UHFFFAOYSA-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

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Related Compounds

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 23767133
(5S)-4-[(2,4-dimethoxyphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)morpholin-3-one
CID 91919581
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7459902
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
2-(2,5-dimethoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 78869004
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7325626

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 7299453) is [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)c(OC)c1.
What is the InChIKey of [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is IMYYWWDXEYSZGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N2O3/c1-16-6-12-23(13-7-16)21(24)17-8-10-22(11-9-17)15-18-4-5-19(25-2)14-20(18)26-3/h4-5,14,16-17H,6-13,15H2,1-3H3/p+1.
What are the key properties of [1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone?
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-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-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 7299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).