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

C18H18N2O2 — CID 1485486

IUPACN-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O2/c1-13(21)14-6-8-17(9-7-14)19-18(22)20-11-10-15-4-2-3-5-16(15)12-20/h2-9H,10-12H2,1H3,(H,19,22)
InChIKeySURYOOCJKPJCFJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.48
Rot. Bonds2

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

N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 1485486) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID1485486
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC NameN-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O2/c1-13(21)14-6-8-17(9-7-14)19-18(22)20-11-10-15-4-2-3-5-16(15)12-20/h2-9H,10-12H2,1H3,(H,19,22)
InChIKeySURYOOCJKPJCFJ-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 1485486) is N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SURYOOCJKPJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(21)14-6-8-17(9-7-14)19-18(22)20-11-10-15-4-2-3-5-16(15)12-20/h2-9H,10-12H2,1H3,(H,19,22).
What are the key properties of N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 1485486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).