pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone

C20H31N2O4+ — CID 6981341

IUPACpyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
SMILESCOc1cc(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-24-17-12-15(13-18(25-2)19(17)26-3)14-21-10-6-16(7-11-21)20(23)22-8-4-5-9-22/h12-13,16H,4-11,14H2,1-3H3/p+1
InChIKeyNWJJGQCJVILTMO-UHFFFAOYSA-O
MW363.48 g/mol
LogP1.13
Rot. Bonds6

About pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone

pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone (PubChem CID 6981341) has the molecular formula C20H31N2O4+ and a molecular weight of 363.48 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
PubChem CID6981341
Molecular FormulaC20H31N2O4+
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Namepyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
SMILESCOc1cc(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-24-17-12-15(13-18(25-2)19(17)26-3)14-21-10-6-16(7-11-21)20(23)22-8-4-5-9-22/h12-13,16H,4-11,14H2,1-3H3/p+1
InChIKeyNWJJGQCJVILTMO-UHFFFAOYSA-O
XLogP1.13
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46454579
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 5140911
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7312851
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone (CID 6981341) is pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone is COc1cc(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc(OC)c1OC.
What is the InChIKey of pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
The InChIKey is NWJJGQCJVILTMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O4/c1-24-17-12-15(13-18(25-2)19(17)26-3)14-21-10-6-16(7-11-21)20(23)22-8-4-5-9-22/h12-13,16H,4-11,14H2,1-3H3/p+1.
What are the key properties of pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone has a molecular weight of 363.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 6981341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).