5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one

C21H24N2O2 — CID 90668094

IUPAC5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(NCCc3cccc(OC)c3)cccc2c1=O
InChIInChI=1S/C21H24N2O2/c1-3-13-23-14-11-18-19(21(23)24)8-5-9-20(18)22-12-10-16-6-4-7-17(15-16)25-2/h4-9,11,14-15,22H,3,10,12-13H2,1-2H3
InChIKeyMRSVRCGKKOIUTM-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.07
Rot. Bonds7

About 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one

5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one (PubChem CID 90668094) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one
PubChem CID90668094
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(NCCc3cccc(OC)c3)cccc2c1=O
InChIInChI=1S/C21H24N2O2/c1-3-13-23-14-11-18-19(21(23)24)8-5-9-20(18)22-12-10-16-6-4-7-17(15-16)25-2/h4-9,11,14-15,22H,3,10,12-13H2,1-2H3
InChIKeyMRSVRCGKKOIUTM-UHFFFAOYSA-N
XLogP4.07
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[chloro-[(3-methoxyphenyl)methyl]amino]-2-propylisoquinolin-1-one
CID 90668105
2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
3-[2-(3-methoxyphenyl)ethylamino]-1-methylpyrazin-2-one
CID 103702647
N-[2-(3,5-dimethoxyphenyl)ethyl]naphthalen-1-amine
CID 143649592
3-N-[2-(3-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 107844867
1-methoxy-3-propylbenzene
CID 14270128
2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579373
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
2-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997173
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
4-chloro-5-[(3-methoxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114433908
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one?
The IUPAC name of 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one (CID 90668094) is 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one?
The canonical SMILES for 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one is CCCn1ccc2c(NCCc3cccc(OC)c3)cccc2c1=O.
What is the InChIKey of 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one?
The InChIKey is MRSVRCGKKOIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-13-23-14-11-18-19(21(23)24)8-5-9-20(18)22-12-10-16-6-4-7-17(15-16)25-2/h4-9,11,14-15,22H,3,10,12-13H2,1-2H3.
What are the key properties of 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one?
5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one has a molecular weight of 336.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one is sourced from PubChem (CID 90668094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).