N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide

C25H26N3O3+ — CID 8876664

IUPACN-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)C[n+]3ccc4c(c3)CCCC4)cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-31-23-12-10-22(11-13-23)27-25(30)19-6-8-21(9-7-19)26-24(29)17-28-15-14-18-4-2-3-5-20(18)16-28/h6-16H,2-5,17H2,1H3,(H-,26,27,29,30)/p+1
InChIKeyWFCRMBIZPIKUQH-UHFFFAOYSA-O
MW416.50 g/mol
LogP3.75
Rot. Bonds6

About N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide

N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide (PubChem CID 8876664) has the molecular formula C25H26N3O3+ and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
PubChem CID8876664
Molecular FormulaC25H26N3O3+
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC NameN-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)C[n+]3ccc4c(c3)CCCC4)cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-31-23-12-10-22(11-13-23)27-25(30)19-6-8-21(9-7-19)26-24(29)17-28-15-14-18-4-2-3-5-20(18)16-28/h6-16H,2-5,17H2,1H3,(H-,26,27,29,30)/p+1
InChIKeyWFCRMBIZPIKUQH-UHFFFAOYSA-O
XLogP3.75
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877239
dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8876868
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877099
N-(4-methoxyphenyl)-4-(3-oxobutanoylamino)benzamide
CID 110178700
N-(4-methoxyphenyl)-1-methylpyridin-1-ium-4-carboxamide
CID 1110822
4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2710766
N-(4-ethoxyphenyl)-4-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzamide
CID 8856674
N-(4-methoxyphenyl)-4-[(2-methylsulfanylacetyl)amino]benzamide
CID 8884327
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
N-(4-methoxyphenyl)-4-(4-oxopentanoylamino)benzamide
CID 9415671
1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8876973

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide (CID 8876664) is N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)C[n+]3ccc4c(c3)CCCC4)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide?
The InChIKey is WFCRMBIZPIKUQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O3/c1-31-23-12-10-22(11-13-23)27-25(30)19-6-8-21(9-7-19)26-24(29)17-28-15-14-18-4-2-3-5-20(18)16-28/h6-16H,2-5,17H2,1H3,(H-,26,27,29,30)/p+1.
What are the key properties of N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide?
N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide has a molecular weight of 416.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide is sourced from PubChem (CID 8876664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).