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

C20H25N2O2+ — CID 8877134

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1ccc(CCNC(=O)C[n+]2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C20H24N2O2/c1-24-19-8-6-16(7-9-19)10-12-21-20(23)15-22-13-11-17-4-2-3-5-18(17)14-22/h6-9,11,13-14H,2-5,10,12,15H2,1H3/p+1
InChIKeyJTWYMZMIMYCTKI-UHFFFAOYSA-O
MW325.43 g/mol
LogP2.22
Rot. Bonds6

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

N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8877134) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8877134
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1ccc(CCNC(=O)C[n+]2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C20H24N2O2/c1-24-19-8-6-16(7-9-19)10-12-21-20(23)15-22-13-11-17-4-2-3-5-18(17)14-22/h6-9,11,13-14H,2-5,10,12,15H2,1H3/p+1
InChIKeyJTWYMZMIMYCTKI-UHFFFAOYSA-O
XLogP2.22
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8860463
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536176
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 46651890
1-(cyclopentylidenemethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108913488
N-[2-(4-methoxyphenyl)ethyl]-1-methylcyclohexane-1-carboxamide
CID 171793117
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761409
N-(5-methyl-1,2-oxazol-3-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876832
N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897216
2-[(2-tert-butylcyclohexyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 56570123
3-acetamido-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8896928
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 16889384

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8877134) is N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COc1ccc(CCNC(=O)C[n+]2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is JTWYMZMIMYCTKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O2/c1-24-19-8-6-16(7-9-19)10-12-21-20(23)15-22-13-11-17-4-2-3-5-18(17)14-22/h6-9,11,13-14H,2-5,10,12,15H2,1H3/p+1.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 325.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8877134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).