N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C21H27N2O3+ — CID 8877243

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1ccc(CCNC(=O)C[n+]2ccc3c(c2)CCCC3)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-19-8-7-16(13-20(19)26-2)9-11-22-21(24)15-23-12-10-17-5-3-4-6-18(17)14-23/h7-8,10,12-14H,3-6,9,11,15H2,1-2H3/p+1
InChIKeyRDDJQZAXCLAJQU-UHFFFAOYSA-O
MW355.46 g/mol
LogP2.23
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8877243) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8877243
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1ccc(CCNC(=O)C[n+]2ccc3c(c2)CCCC3)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-19-8-7-16(13-20(19)26-2)9-11-22-21(24)15-23-12-10-17-5-3-4-6-18(17)14-23/h7-8,10,12-14H,3-6,9,11,15H2,1-2H3/p+1
InChIKeyRDDJQZAXCLAJQU-UHFFFAOYSA-O
XLogP2.23
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877134
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
CID 32735771
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110648738
2-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158352
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxocyclohexyl)acetamide
CID 101465774
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyimino-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 72605566

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8877243) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COc1ccc(CCNC(=O)C[n+]2ccc3c(c2)CCCC3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is RDDJQZAXCLAJQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-25-19-8-7-16(13-20(19)26-2)9-11-22-21(24)15-23-12-10-17-5-3-4-6-18(17)14-23/h7-8,10,12-14H,3-6,9,11,15H2,1-2H3/p+1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 355.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8877243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).