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

C21H24BrN3O2 — CID 42710025

IUPAC3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
SMILESCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H24BrN3O2/c1-3-24(21(27)23-18-9-6-8-17(22)13-18)14-20(26)25-12-11-16-7-4-5-10-19(16)15(25)2/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,27)
InChIKeyCNWQMNGJFKOXOZ-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.45
Rot. Bonds4

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

3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (PubChem CID 42710025) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
PubChem CID42710025
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
SMILESCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H24BrN3O2/c1-3-24(21(27)23-18-9-6-8-17(22)13-18)14-20(26)25-12-11-16-7-4-5-10-19(16)15(25)2/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,27)
InChIKeyCNWQMNGJFKOXOZ-UHFFFAOYSA-N
XLogP4.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea with MolForge

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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-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710910
3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710904
N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42725293
3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710908
1-hexyl-3-(4-methoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 3400414
N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710044
4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
CID 42725296
N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
2,2-dichloro-N-hexyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710873

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
The IUPAC name of 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (CID 42710025) is 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.
What is the SMILES notation for 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
The canonical SMILES for 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is CCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
The InChIKey is CNWQMNGJFKOXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-3-24(21(27)23-18-9-6-8-17(22)13-18)14-20(26)25-12-11-16-7-4-5-10-19(16)15(25)2/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,23,27).
What are the key properties of 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea has a molecular weight of 430.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is sourced from PubChem (CID 42710025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).