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

C16H15ClN2O — CID 594820

IUPACN-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15ClN2O/c17-14-6-3-7-15(10-14)18-16(20)19-9-8-12-4-1-2-5-13(12)11-19/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyJGPNTZICCWADOL-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.93
Rot. Bonds1

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

N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 594820) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID594820
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC NameN-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15ClN2O/c17-14-6-3-7-15(10-14)18-16(20)19-9-8-12-4-1-2-5-13(12)11-19/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyJGPNTZICCWADOL-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 594820) is N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JGPNTZICCWADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-14-6-3-7-15(10-14)18-16(20)19-9-8-12-4-1-2-5-13(12)11-19/h1-7,10H,8-9,11H2,(H,18,20).
What are the key properties of N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 286.76 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 594820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).