1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea

C17H19BrN2O2 — CID 112971033

IUPAC1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCOc2ccccc2Br)c1
InChIInChI=1S/C17H19BrN2O2/c1-13-5-4-6-14(11-13)12-20-17(21)19-9-10-22-16-8-3-2-7-15(16)18/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyNHVVCLGUOMTHNZ-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.64
Rot. Bonds6

About 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea

1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea (PubChem CID 112971033) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
PubChem CID112971033
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCOc2ccccc2Br)c1
InChIInChI=1S/C17H19BrN2O2/c1-13-5-4-6-14(11-13)12-20-17(21)19-9-10-22-16-8-3-2-7-15(16)18/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyNHVVCLGUOMTHNZ-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
1-[2-(2-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971083
1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-[(3-methylphenyl)methyl]urea
CID 111457991
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112972688
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971392
1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea
CID 108895266
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-[2-(2-ethylphenoxy)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 112971654
N-[2-(2-bromophenoxy)ethyl]-2-methylpropanamide
CID 113099538
1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea (CID 112971033) is 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)NCCOc2ccccc2Br)c1.
What is the InChIKey of 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
The InChIKey is NHVVCLGUOMTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-13-5-4-6-14(11-13)12-20-17(21)19-9-10-22-16-8-3-2-7-15(16)18/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea has a molecular weight of 363.26 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 112971033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).