N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C18H29N2O3+ — CID 5064395

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCOc1ccc(CCNC(=O)C[NH+]2CCC(C)CC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-14-7-10-20(11-8-14)13-18(21)19-9-6-15-4-5-16(22-2)17(12-15)23-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,21)/p+1
InChIKeyGXJKLFOYUYFMNO-UHFFFAOYSA-O
MW321.44 g/mol
LogP0.68
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 5064395) has the molecular formula C18H29N2O3+ and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
PubChem CID5064395
Molecular FormulaC18H29N2O3+
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCOc1ccc(CCNC(=O)C[NH+]2CCC(C)CC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-14-7-10-20(11-8-14)13-18(21)19-9-6-15-4-5-16(22-2)17(12-15)23-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,21)/p+1
InChIKeyGXJKLFOYUYFMNO-UHFFFAOYSA-O
XLogP0.68
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305809
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9223601
2-(cyclopropylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112994029
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
2-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158352
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
cis-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020724
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 21175171
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9246100
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 5064395) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is COc1ccc(CCNC(=O)C[NH+]2CCC(C)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is GXJKLFOYUYFMNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N2O3/c1-14-7-10-20(11-8-14)13-18(21)19-9-6-15-4-5-16(22-2)17(12-15)23-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,21)/p+1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 321.44 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 5064395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).