1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea

C18H19N3O3 — CID 90524954

IUPAC1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
SMILESCOc1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C18H19N3O3/c1-24-15-6-2-12(3-7-15)11-20-18(23)21-14-5-4-13-8-9-19-17(22)16(13)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyDCFGRVMMOZELRA-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.30
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea

1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea (PubChem CID 90524954) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
PubChem CID90524954
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
SMILESCOc1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C18H19N3O3/c1-24-15-6-2-12(3-7-15)11-20-18(23)21-14-5-4-13-8-9-19-17(22)16(13)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyDCFGRVMMOZELRA-UHFFFAOYSA-N
XLogP2.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90524965
2-(4-ethoxyphenyl)-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)acetamide
CID 90524772
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 56765018
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
1-(4-methoxyphenyl)-3-[[4-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 54773947
1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 142402036
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824997

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea (CID 90524954) is 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea is COc1ccc(CNC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The InChIKey is DCFGRVMMOZELRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-24-15-6-2-12(3-7-15)11-20-18(23)21-14-5-4-13-8-9-19-17(22)16(13)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,20,21,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea has a molecular weight of 325.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea is sourced from PubChem (CID 90524954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).