N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

C21H27N2O+ — CID 2260815

IUPACN-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O/c1-21(2,3)22-20(24)18-10-8-16(9-11-18)14-23-13-12-17-6-4-5-7-19(17)15-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1
InChIKeyIGNLFCPWSGNRIH-UHFFFAOYSA-O
MW323.46 g/mol
LogP2.36
Rot. Bonds3

About N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (PubChem CID 2260815) has the molecular formula C21H27N2O+ and a molecular weight of 323.46 g/mol. Its IUPAC name is N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
PubChem CID2260815
Molecular FormulaC21H27N2O+
Molecular Weight323.46 g/mol
Exact Mass323.21
IUPAC NameN-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O/c1-21(2,3)22-20(24)18-10-8-16(9-11-18)14-23-13-12-17-6-4-5-7-19(17)15-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1
InChIKeyIGNLFCPWSGNRIH-UHFFFAOYSA-O
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide 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-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
N-(2,6-dimethylphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7210868
N-cycloheptyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 6980201
N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2211142
N-(3-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 4231772
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2193952
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42180902
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
N-tert-butyl-4-[(dimethylamino)methyl]benzamide
CID 60699335

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The IUPAC name of N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (CID 2260815) is N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.
What is the SMILES notation for N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The canonical SMILES for N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is CC(C)(C)NC(=O)c1ccc(C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The InChIKey is IGNLFCPWSGNRIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O/c1-21(2,3)22-20(24)18-10-8-16(9-11-18)14-23-13-12-17-6-4-5-7-19(17)15-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1.
What are the key properties of N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide has a molecular weight of 323.46 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is sourced from PubChem (CID 2260815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).