5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one

C20H21ClN2O2 — CID 90668105

IUPAC5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(N(Cl)Cc3cccc(OC)c3)cccc2c1=O
InChIInChI=1S/C20H21ClN2O2/c1-3-11-22-12-10-17-18(20(22)24)8-5-9-19(17)23(21)14-15-6-4-7-16(13-15)25-2/h4-10,12-13H,3,11,14H2,1-2H3
InChIKeyASOMIBIVSUWZCJ-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.58
Rot. Bonds6

About 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one

5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one (PubChem CID 90668105) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one
PubChem CID90668105
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(N(Cl)Cc3cccc(OC)c3)cccc2c1=O
InChIInChI=1S/C20H21ClN2O2/c1-3-11-22-12-10-17-18(20(22)24)8-5-9-19(17)23(21)14-15-6-4-7-16(13-15)25-2/h4-10,12-13H,3,11,14H2,1-2H3
InChIKeyASOMIBIVSUWZCJ-UHFFFAOYSA-N
XLogP4.58
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one
CID 90668094
1-ethyl-3-[(3-methoxyphenyl)methyl]imidazol-2-one
CID 116624332
5-prop-2-enoxy-2-propylisoquinolin-1-one
CID 43985528
2-(3-methoxyphenyl)-1-(3-propylimidazol-4-yl)ethanol
CID 66131044
2-(3-cyano-4-methyl-2-oxo-1-pyridinyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 75430569
4-chloro-5-[(3-methoxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114433908
1-methoxy-3-propylbenzene
CID 14270128
5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one
CID 161323277
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(methylaminomethyl)aniline
CID 61417843
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
1-butyl-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 84602746
4-amino-1-ethyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrrole-2-carboxamide
CID 61116342

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one?
The IUPAC name of 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one (CID 90668105) is 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one.
What is the SMILES notation for 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one?
The canonical SMILES for 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one is CCCn1ccc2c(N(Cl)Cc3cccc(OC)c3)cccc2c1=O.
What is the InChIKey of 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one?
The InChIKey is ASOMIBIVSUWZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-3-11-22-12-10-17-18(20(22)24)8-5-9-19(17)23(21)14-15-6-4-7-16(13-15)25-2/h4-10,12-13H,3,11,14H2,1-2H3.
What are the key properties of 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one?
5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one has a molecular weight of 356.85 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one is sourced from PubChem (CID 90668105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).