3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea

C25H33N3O4 — CID 42710044

IUPAC3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
SMILESCOc1ccc(NC(=O)N(CC(=O)N2CCc3ccccc3C2C)CC(C)C)c(OC)c1
InChIInChI=1S/C25H33N3O4/c1-17(2)15-27(25(30)26-22-11-10-20(31-4)14-23(22)32-5)16-24(29)28-13-12-19-8-6-7-9-21(19)18(28)3/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,26,30)
InChIKeyRQDLNZCRLFWUIC-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.34
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea

3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 42710044) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
PubChem CID42710044
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
SMILESCOc1ccc(NC(=O)N(CC(=O)N2CCc3ccccc3C2C)CC(C)C)c(OC)c1
InChIInChI=1S/C25H33N3O4/c1-17(2)15-27(25(30)26-22-11-10-20(31-4)14-23(22)32-5)16-24(29)28-13-12-19-8-6-7-9-21(19)18(28)3/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,26,30)
InChIKeyRQDLNZCRLFWUIC-UHFFFAOYSA-N
XLogP4.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710043
3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710039
1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 3400414
3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42710680
N-(2-methoxyethyl)-2-(4-methoxyphenyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710582
3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710025
3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710904
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,4-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42733897
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710908
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea (CID 42710044) is 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea is COc1ccc(NC(=O)N(CC(=O)N2CCc3ccccc3C2C)CC(C)C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
The InChIKey is RQDLNZCRLFWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17(2)15-27(25(30)26-22-11-10-20(31-4)14-23(22)32-5)16-24(29)28-13-12-19-8-6-7-9-21(19)18(28)3/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,26,30).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 439.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42710044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).