N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C21H27N2O+ — CID 8897181

IUPACN-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O/c1-21(2,3)18-8-10-19(11-9-18)22-20(24)15-23-13-12-16-6-4-5-7-17(16)14-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1
InChIKeyOPONFEBOZSQQFM-UHFFFAOYSA-O
MW323.46 g/mol
LogP2.56
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8897181) has the molecular formula C21H27N2O+ and a molecular weight of 323.46 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8897181
Molecular FormulaC21H27N2O+
Molecular Weight323.46 g/mol
Exact Mass323.21
IUPAC NameN-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O/c1-21(2,3)18-8-10-19(11-9-18)22-20(24)15-23-13-12-16-6-4-5-7-17(16)14-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1
InChIKeyOPONFEBOZSQQFM-UHFFFAOYSA-O
XLogP2.56
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897342
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42180902
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897051
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8009037

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8897181) is N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CC(C)(C)c1ccc(NC(=O)C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is OPONFEBOZSQQFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O/c1-21(2,3)18-8-10-19(11-9-18)22-20(24)15-23-13-12-16-6-4-5-7-17(16)14-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1.
What are the key properties of N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 323.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8897181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).