1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea

C18H21BrN2O3 — CID 17430467

IUPAC1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)Cc2ccccc2Br)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-21(12-14-6-4-5-7-15(14)19)18(22)20-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)
InChIKeyJJMOSBNDQWYFRJ-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.81
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea

1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea (PubChem CID 17430467) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
PubChem CID17430467
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)Cc2ccccc2Br)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-21(12-14-6-4-5-7-15(14)19)18(22)20-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11-12H2,1-3H3,(H,20,22)
InChIKeyJJMOSBNDQWYFRJ-UHFFFAOYSA-N
XLogP3.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 60577065
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8768682
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)propanamide
CID 110755878
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 18111559
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea
CID 86883261
1-[(2-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 38148280
N-[(2-bromophenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945937
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 38216175

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea (CID 17430467) is 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea is COc1ccc(CNC(=O)N(C)Cc2ccccc2Br)cc1OC.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea?
The InChIKey is JJMOSBNDQWYFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-21(12-14-6-4-5-7-15(14)19)18(22)20-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11-12H2,1-3H3,(H,20,22).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea?
1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea has a molecular weight of 393.28 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 17430467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).