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

C18H20N2O — CID 23960495

IUPACN-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C18H20N2O/c1-13-7-8-17(11-14(13)2)19-18(21)20-10-9-15-5-3-4-6-16(15)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyIBFVTRQNLIVELK-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.89
Rot. Bonds1

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

N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 23960495) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID23960495
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC NameN-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C18H20N2O/c1-13-7-8-17(11-14(13)2)19-18(21)20-10-9-15-5-3-4-6-16(15)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyIBFVTRQNLIVELK-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-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 23960495) is N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is IBFVTRQNLIVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-7-8-17(11-14(13)2)19-18(21)20-10-9-15-5-3-4-6-16(15)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(3,4-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-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 23960495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).