N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

C21H26N2O — CID 745834

IUPACN-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)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)
InChIKeyIGNLFCPWSGNRIH-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.77
Rot. Bonds3

About N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 745834) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID745834
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)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)
InChIKeyIGNLFCPWSGNRIH-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 92674060
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 43904826
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 100719664
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 745834) is N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is CC(C)(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is IGNLFCPWSGNRIH-UHFFFAOYSA-N. 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).
What are the key properties of N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 322.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 745834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).