2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide

C21H26N2O — CID 4885140

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H26N2O/c1-17(11-12-18-7-3-2-4-8-18)22-21(24)16-23-14-13-19-9-5-6-10-20(19)15-23/h2-10,17H,11-16H2,1H3,(H,22,24)
InChIKeyPTERKYMSIYGEGY-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.18
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 4885140) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
PubChem CID4885140
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H26N2O/c1-17(11-12-18-7-3-2-4-8-18)22-21(24)16-23-14-13-19-9-5-6-10-20(19)15-23/h2-10,17H,11-16H2,1H3,(H,22,24)
InChIKeyPTERKYMSIYGEGY-UHFFFAOYSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide (CID 4885140) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is PTERKYMSIYGEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-17(11-12-18-7-3-2-4-8-18)22-21(24)16-23-14-13-19-9-5-6-10-20(19)15-23/h2-10,17H,11-16H2,1H3,(H,22,24).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 322.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4885140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).