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

C25H32BrN3O2 — CID 42710904

IUPAC3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
SMILESCCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H32BrN3O2/c1-3-4-5-10-16-28(25(31)27-23-14-9-8-13-22(23)26)18-24(30)29-17-15-20-11-6-7-12-21(20)19(29)2/h6-9,11-14,19H,3-5,10,15-18H2,1-2H3,(H,27,31)
InChIKeyMPBSLKWSIGTNCC-UHFFFAOYSA-N
MW486.45 g/mol
LogP6.01
Rot. Bonds8

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

3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (PubChem CID 42710904) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
PubChem CID42710904
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
SMILESCCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H32BrN3O2/c1-3-4-5-10-16-28(25(31)27-23-14-9-8-13-22(23)26)18-24(30)29-17-15-20-11-6-7-12-21(20)19(29)2/h6-9,11-14,19H,3-5,10,15-18H2,1-2H3,(H,27,31)
InChIKeyMPBSLKWSIGTNCC-UHFFFAOYSA-N
XLogP6.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710908
3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710910
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-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688
N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981
3-(3-bromophenyl)-1-ethyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710025
3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710043
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
2-[acetyl(pentyl)amino]-N-(2-bromophenyl)acetamide
CID 113166810

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
The IUPAC name of 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea (CID 42710904) is 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
The canonical SMILES for 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is CCCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
The InChIKey is MPBSLKWSIGTNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-3-4-5-10-16-28(25(31)27-23-14-9-8-13-22(23)26)18-24(30)29-17-15-20-11-6-7-12-21(20)19(29)2/h6-9,11-14,19H,3-5,10,15-18H2,1-2H3,(H,27,31).
What are the key properties of 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea?
3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea has a molecular weight of 486.45 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea is sourced from PubChem (CID 42710904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).