2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride

C25H25Cl2N3O — CID 89370765

IUPAC2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride
SMILESCc1ccccc1N(C)C(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.Cl.Cl
InChIInChI=1S/C25H23N3O.2ClH/c1-18-8-6-7-11-23(18)28(2)24(19-9-4-3-5-10-19)25(29)27-22-13-12-21-17-26-15-14-20(21)16-22;;/h3-17,24H,1-2H3,(H,27,29);2*1H
InChIKeySFJSRPHLJDOULI-UHFFFAOYSA-N
MW454.40 g/mol
LogP6.20
Rot. Bonds5

About 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride

2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride (PubChem CID 89370765) has the molecular formula C25H25Cl2N3O and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride
PubChem CID89370765
Molecular FormulaC25H25Cl2N3O
Molecular Weight454.40 g/mol
Exact Mass453.14
IUPAC Name2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride
SMILESCc1ccccc1N(C)C(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.Cl.Cl
InChIInChI=1S/C25H23N3O.2ClH/c1-18-8-6-7-11-23(18)28(2)24(19-9-4-3-5-10-19)25(29)27-22-13-12-21-17-26-15-14-20(21)16-22;;/h3-17,24H,1-2H3,(H,27,29);2*1H
InChIKeySFJSRPHLJDOULI-UHFFFAOYSA-N
XLogP6.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride?
The IUPAC name of 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride (CID 89370765) is 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride.
What is the SMILES notation for 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride?
The canonical SMILES for 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride is Cc1ccccc1N(C)C(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride?
The InChIKey is SFJSRPHLJDOULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.2ClH/c1-18-8-6-7-11-23(18)28(2)24(19-9-4-3-5-10-19)25(29)27-22-13-12-21-17-26-15-14-20(21)16-22;;/h3-17,24H,1-2H3,(H,27,29);2*1H.
What are the key properties of 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride?
2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride is sourced from PubChem (CID 89370765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).