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

C18H19ClN2O — CID 60595547

IUPACN-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCc1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c19-17-8-4-3-6-15(17)9-11-20-18(22)21-12-10-14-5-1-2-7-16(14)13-21/h1-8H,9-13H2,(H,20,22)
InChIKeySGUZMLACEDOFCI-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.65
Rot. Bonds3

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

N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 60595547) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID60595547
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCc1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c19-17-8-4-3-6-15(17)9-11-20-18(22)21-12-10-14-5-1-2-7-16(14)13-21/h1-8H,9-13H2,(H,20,22)
InChIKeySGUZMLACEDOFCI-UHFFFAOYSA-N
XLogP3.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10183577
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 156608867
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
N-[2-(2-chlorophenyl)ethyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 60595878
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111175540
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119549138

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 60595547) is N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCCc1ccccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SGUZMLACEDOFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-17-8-4-3-6-15(17)9-11-20-18(22)21-12-10-14-5-1-2-7-16(14)13-21/h1-8H,9-13H2,(H,20,22).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 314.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 60595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).