[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone

C20H31N2O3+ — CID 7334881

IUPAC[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(C[NH+]2CCC(C(=O)N3CCCCC3)CC2)c1OC
InChIInChI=1S/C20H30N2O3/c1-24-18-8-6-7-17(19(18)25-2)15-21-13-9-16(10-14-21)20(23)22-11-4-3-5-12-22/h6-8,16H,3-5,9-15H2,1-2H3/p+1
InChIKeyCWBSFUKRYSTFHL-UHFFFAOYSA-O
MW347.48 g/mol
LogP1.51
Rot. Bonds5

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

[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone (PubChem CID 7334881) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
PubChem CID7334881
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Name[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(C[NH+]2CCC(C(=O)N3CCCCC3)CC2)c1OC
InChIInChI=1S/C20H30N2O3/c1-24-18-8-6-7-17(19(18)25-2)15-21-13-9-16(10-14-21)20(23)22-11-4-3-5-12-22/h6-8,16H,3-5,9-15H2,1-2H3/p+1
InChIKeyCWBSFUKRYSTFHL-UHFFFAOYSA-O
XLogP1.51
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
[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-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 7471877
1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
CID 6966263
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 6490056
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 7299453

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone (CID 7334881) is [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone is COc1cccc(C[NH+]2CCC(C(=O)N3CCCCC3)CC2)c1OC.
What is the InChIKey of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
The InChIKey is CWBSFUKRYSTFHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O3/c1-24-18-8-6-7-17(19(18)25-2)15-21-13-9-16(10-14-21)20(23)22-11-4-3-5-12-22/h6-8,16H,3-5,9-15H2,1-2H3/p+1.
What are the key properties of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone?
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone has a molecular weight of 347.48 g/mol, XLogP of 1.51, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 7334881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).