N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C28H32N2O2 — CID 69447948

IUPACN-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCOc1cccc2c1CN(CC(=O)NCCCC(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C28H32N2O2/c1-32-27-16-8-14-24-17-19-30(20-26(24)27)21-28(31)29-18-9-15-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25H,9,15,17-21H2,1H3,(H,29,31)
InChIKeyKNIBJGQXQQNJBO-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.78
Rot. Bonds9

About N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 69447948) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID69447948
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCOc1cccc2c1CN(CC(=O)NCCCC(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C28H32N2O2/c1-32-27-16-8-14-24-17-19-30(20-26(24)27)21-28(31)29-18-9-15-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25H,9,15,17-21H2,1H3,(H,29,31)
InChIKeyKNIBJGQXQQNJBO-UHFFFAOYSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-diphenylpropyl)-2-(4-methoxy-1,3-dihydroisoindol-2-yl)acetamide
CID 69451417
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
N-(3,3-diphenylpropyl)-2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69448825
4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
CID 114523943
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 114524122
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109000031
N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 114524162
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 61485500
1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 69450559
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379

Frequently Asked Questions

What is the IUPAC name of N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 69447948) is N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is COc1cccc2c1CN(CC(=O)NCCCC(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is KNIBJGQXQQNJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-32-27-16-8-14-24-17-19-30(20-26(24)27)21-28(31)29-18-9-15-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25H,9,15,17-21H2,1H3,(H,29,31).
What are the key properties of N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 428.58 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diphenylbutyl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 69447948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).