N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide

C19H21Cl2N3O — CID 10215836

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C19H21Cl2N3O/c1-22-9-19(25)23-14-5-3-12(4-6-14)16-10-24(2)11-17-15(16)7-13(20)8-18(17)21/h3-8,16,22H,9-11H2,1-2H3,(H,23,25)
InChIKeyZALUHMPZFDKMJO-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.73
Rot. Bonds4

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide (PubChem CID 10215836) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
PubChem CID10215836
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C19H21Cl2N3O/c1-22-9-19(25)23-14-5-3-12(4-6-14)16-10-24(2)11-17-15(16)7-13(20)8-18(17)21/h3-8,16,22H,9-11H2,1-2H3,(H,23,25)
InChIKeyZALUHMPZFDKMJO-UHFFFAOYSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide (CID 10215836) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide is CNCC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide?
The InChIKey is ZALUHMPZFDKMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-22-9-19(25)23-14-5-3-12(4-6-14)16-10-24(2)11-17-15(16)7-13(20)8-18(17)21/h3-8,16,22H,9-11H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide has a molecular weight of 378.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide is sourced from PubChem (CID 10215836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).