2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H19ClN2O — CID 2095903

IUPAC2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNCc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c19-17-7-5-14(6-8-17)11-20-12-18(22)21-10-9-15-3-1-2-4-16(15)13-21/h1-8,20H,9-13H2
InChIKeyUYSNOHWVRDVDLV-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.01
Rot. Bonds4

About 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2095903) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2095903
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNCc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c19-17-7-5-14(6-8-17)11-20-12-18(22)21-10-9-15-3-1-2-4-16(15)13-21/h1-8,20H,9-13H2
InChIKeyUYSNOHWVRDVDLV-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Uamc00039
CID 11232124
2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095911
2-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 2441640
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 4879874
2-[(3-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4881897
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 4882563
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-((diethylamino)methyl)cyclopentyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24886735
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(ethylamino)butan-1-one
CID 25221145
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(isobutylamino)butan-1-one
CID 25221148
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-cyclopentyl-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44412560
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-cyclohexyl-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44412561

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2095903) is 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CNCc1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UYSNOHWVRDVDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-17-7-5-14(6-8-17)11-20-12-18(22)21-10-9-15-3-1-2-4-16(15)13-21/h1-8,20H,9-13H2.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 314.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2095903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).