N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H20N2O — CID 3840885

IUPACN-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C18H20N2O/c1-13-6-5-9-17(14(13)2)19-18(21)20-11-10-15-7-3-4-8-16(15)12-20/h3-9H,10-12H2,1-2H3,(H,19,21)
InChIKeyJVXKIEQCEPIDGY-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.89
Rot. Bonds1

About N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 3840885) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID3840885
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC NameN-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C18H20N2O/c1-13-6-5-9-17(14(13)2)19-18(21)20-11-10-15-7-3-4-8-16(15)12-20/h3-9H,10-12H2,1-2H3,(H,19,21)
InChIKeyJVXKIEQCEPIDGY-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 3840885) is N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JVXKIEQCEPIDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-6-5-9-17(14(13)2)19-18(21)20-11-10-15-7-3-4-8-16(15)12-20/h3-9H,10-12H2,1-2H3,(H,19,21).
What are the key properties of N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 3840885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).