1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea

C17H19BrN2O2 — CID 108879296

IUPAC1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H19BrN2O2/c1-12-3-8-16(9-13(12)2)22-11-20-17(21)19-10-14-4-6-15(18)7-5-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyUORZCIGVKRWFSD-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.90
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea

1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea (PubChem CID 108879296) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
PubChem CID108879296
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H19BrN2O2/c1-12-3-8-16(9-13(12)2)22-11-20-17(21)19-10-14-4-6-15(18)7-5-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyUORZCIGVKRWFSD-UHFFFAOYSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethylphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112974093
2-(4-bromophenyl)-N-[2-(3,4-dimethylphenoxy)ethyl]acetamide
CID 113101041
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880146
1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
CID 108879016
N-[(4-bromophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 62537978
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid
CID 108879120
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
N-[3-[(3,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108879185
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109
1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 108879148

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea (CID 108879296) is 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NCc2ccc(Br)cc2)cc1C.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea?
The InChIKey is UORZCIGVKRWFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-12-3-8-16(9-13(12)2)22-11-20-17(21)19-10-14-4-6-15(18)7-5-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea?
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea has a molecular weight of 363.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108879296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).