1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea

C17H19BrN2O2 — CID 108898814

IUPAC1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O2/c1-22-16-7-5-13(6-8-16)9-10-19-17(21)20-12-14-3-2-4-15(18)11-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyBLGVVUZMWLUZST-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.50
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea

1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 108898814) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID108898814
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O2/c1-22-16-7-5-13(6-8-16)9-10-19-17(21)20-12-14-3-2-4-15(18)11-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyBLGVVUZMWLUZST-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898465
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108898959
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-(3-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 134002168
1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884600
N-[3-[[2-(4-methoxyphenyl)ethylcarbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 25466004

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 108898814) is 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is BLGVVUZMWLUZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-22-16-7-5-13(6-8-16)9-10-19-17(21)20-12-14-3-2-4-15(18)11-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 363.26 g/mol, XLogP of 3.50, 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-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 108898814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).