1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

C18H20ClN3O2 — CID 54459960

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc2c1CCN(C)C2
InChIInChI=1S/C18H20ClN3O2/c1-22-9-8-14-12(11-22)4-3-5-15(14)20-18(23)21-16-10-13(19)6-7-17(16)24-2/h3-7,10H,8-9,11H2,1-2H3,(H2,20,21,23)
InChIKeyXAXQNESIVFSHOB-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.98
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 54459960) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID54459960
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc2c1CCN(C)C2
InChIInChI=1S/C18H20ClN3O2/c1-22-9-8-14-12(11-22)4-3-5-15(14)20-18(23)21-16-10-13(19)6-7-17(16)24-2/h3-7,10H,8-9,11H2,1-2H3,(H2,20,21,23)
InChIKeyXAXQNESIVFSHOB-UHFFFAOYSA-N
XLogP3.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 47831252
4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687422
1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 971253
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydroindol-1-yl)propanamide
CID 4875488
N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
4-ethyl-6-methoxy-3-N,3-N-dimethyl-1-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzene-1,3-dicarboxamide
CID 54498844

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 54459960) is 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is COc1ccc(Cl)cc1NC(=O)Nc1cccc2c1CCN(C)C2.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is XAXQNESIVFSHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-22-9-8-14-12(11-22)4-3-5-15(14)20-18(23)21-16-10-13(19)6-7-17(16)24-2/h3-7,10H,8-9,11H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 345.83 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 54459960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).