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

C18H21N3O2 — CID 47831252

IUPAC1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc3c2CCN(C)C3)cc1
InChIInChI=1S/C18H21N3O2/c1-21-11-10-16-13(12-21)4-3-5-17(16)20-18(22)19-14-6-8-15(23-2)9-7-14/h3-9H,10-12H2,1-2H3,(H2,19,20,22)
InChIKeyZDSBLVGYWSGHFT-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.33
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 47831252) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID47831252
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc3c2CCN(C)C3)cc1
InChIInChI=1S/C18H21N3O2/c1-21-11-10-16-13(12-21)4-3-5-17(16)20-18(22)19-14-6-8-15(23-2)9-7-14/h3-9H,10-12H2,1-2H3,(H2,19,20,22)
InChIKeyZDSBLVGYWSGHFT-UHFFFAOYSA-N
XLogP3.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960
1-(4-methoxyphenyl)-3-[8-[(4-methoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
CID 102497884
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(3-methoxyphenyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 51488466
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687473
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 47831252) is 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is COc1ccc(NC(=O)Nc2cccc3c2CCN(C)C3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is ZDSBLVGYWSGHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-11-10-16-13(12-21)4-3-5-17(16)20-18(22)19-14-6-8-15(23-2)9-7-14/h3-9H,10-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 311.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 47831252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).