1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea

C17H19BrN2O2 — CID 108884600

IUPAC1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
SMILESCCOc1ccc(CNC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O2/c1-2-22-16-8-6-13(7-9-16)11-19-17(21)20-12-14-4-3-5-15(18)10-14/h3-10H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeySPKSOOMIRGRKCN-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.85
Rot. Bonds6

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

1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea (PubChem CID 108884600) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
PubChem CID108884600
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
SMILESCCOc1ccc(CNC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O2/c1-2-22-16-8-6-13(7-9-16)11-19-17(21)20-12-14-4-3-5-15(18)10-14/h3-10H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeySPKSOOMIRGRKCN-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949
N-[(3-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856990
1-bromo-3-[(4-ethoxyphenyl)methyl]benzene
CID 46205787
1-[(4-ethoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 108884386
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
CID 108898807
1-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 108884480
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea (CID 108884600) is 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea is CCOc1ccc(CNC(=O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea?
The InChIKey is SPKSOOMIRGRKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-2-22-16-8-6-13(7-9-16)11-19-17(21)20-12-14-4-3-5-15(18)10-14/h3-10H,2,11-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea?
1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea has a molecular weight of 363.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea is sourced from PubChem (CID 108884600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).