3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea

C20H30BrN3O — CID 146025781

IUPAC3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(Br)c3C2)CC1
InChIInChI=1S/C20H30BrN3O/c1-23(2)20(25)22-17-8-6-15(7-9-17)10-12-24-13-11-16-4-3-5-19(21)18(16)14-24/h3-5,15,17H,6-14H2,1-2H3,(H,22,25)
InChIKeyUGCFNMABVTZWEE-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.03
Rot. Bonds4

About 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 146025781) has the molecular formula C20H30BrN3O and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID146025781
Molecular FormulaC20H30BrN3O
Molecular Weight408.38 g/mol
Exact Mass407.16
IUPAC Name3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(Br)c3C2)CC1
InChIInChI=1S/C20H30BrN3O/c1-23(2)20(25)22-17-8-6-15(7-9-17)10-12-24-13-11-16-4-3-5-19(21)18(16)14-24/h3-5,15,17H,6-14H2,1-2H3,(H,22,25)
InChIKeyUGCFNMABVTZWEE-UHFFFAOYSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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Related Compounds

3-(cis-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1,1-dimethylurea
CID 72736203
1-(tert-Butyl)-3-(trans-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)urea
CID 72736378
3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea
CID 146025766
3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
CID 146025767
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide
CID 146025768
1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
CID 146025780
3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025782
N-cyclohexyl-2-1,2,3,4-tetrahydroisoquinolylcarboxamide
CID 828546
N-[1-[4-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940228
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]cyclopropanecarboxamide
CID 118940327
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
CID 118940328
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940421

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (CID 146025781) is 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCc3cccc(Br)c3C2)CC1.
What is the InChIKey of 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is UGCFNMABVTZWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O/c1-23(2)20(25)22-17-8-6-15(7-9-17)10-12-24-13-11-16-4-3-5-19(21)18(16)14-24/h3-5,15,17H,6-14H2,1-2H3,(H,22,25).
What are the key properties of 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 408.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 146025781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).