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

C23H28BrN3O2 — CID 42710043

IUPAC3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C23H28BrN3O2/c1-16(2)14-26(23(29)25-20-9-6-8-19(24)13-20)15-22(28)27-12-11-18-7-4-5-10-21(18)17(27)3/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyGTLZSXNIAVTVSH-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.08
Rot. Bonds5

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

3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 42710043) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
PubChem CID42710043
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C23H28BrN3O2/c1-16(2)14-26(23(29)25-20-9-6-8-19(24)13-20)15-22(28)27-12-11-18-7-4-5-10-21(18)17(27)3/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyGTLZSXNIAVTVSH-UHFFFAOYSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710025
3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710044
3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710039
3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42710680
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
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
2,2-dichloro-N-hexyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710873
N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42725293
N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,2-diphenylacetamide
CID 42710532
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea (CID 42710043) is 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea is CC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
The InChIKey is GTLZSXNIAVTVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-16(2)14-26(23(29)25-20-9-6-8-19(24)13-20)15-22(28)27-12-11-18-7-4-5-10-21(18)17(27)3/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,25,29).
What are the key properties of 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea?
3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 458.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).