1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide

C20H31N2O4+ — CID 7301168

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(C[NH+]2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1OC
InChIInChI=1S/C20H30N2O4/c1-24-18-6-5-15(12-19(18)25-2)14-22-9-7-16(8-10-22)20(23)21-13-17-4-3-11-26-17/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,21,23)/p+1/t17-/m0/s1
InChIKeyIAHJCSBQILRONF-KRWDZBQOSA-O
MW363.48 g/mol
LogP0.79
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide

1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7301168) has the molecular formula C20H31N2O4+ and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
PubChem CID7301168
Molecular FormulaC20H31N2O4+
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(C[NH+]2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1OC
InChIInChI=1S/C20H30N2O4/c1-24-18-6-5-15(12-19(18)25-2)14-22-9-7-16(8-10-22)20(23)21-13-17-4-3-11-26-17/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,21,23)/p+1/t17-/m0/s1
InChIKeyIAHJCSBQILRONF-KRWDZBQOSA-O
XLogP0.79
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 3160476
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16909562
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165554
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7303839
3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113121874
1-(3,4-dimethoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 108789736
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165315
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide (CID 7301168) is 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide is COc1ccc(C[NH+]2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is IAHJCSBQILRONF-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H30N2O4/c1-24-18-6-5-15(12-19(18)25-2)14-22-9-7-16(8-10-22)20(23)21-13-17-4-3-11-26-17/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,21,23)/p+1/t17-/m0/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide?
1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7301168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).