1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C18H21BrN2O4 — CID 49110521

IUPAC1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C18H21BrN2O4/c1-23-15-10-13(11-16(24-2)17(15)25-3)21-18(22)20-9-8-12-6-4-5-7-14(12)19/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyAPRPIGWUVXMLIS-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.84
Rot. Bonds7

About 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 49110521) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID49110521
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C18H21BrN2O4/c1-23-15-10-13(11-16(24-2)17(15)25-3)21-18(22)20-9-8-12-6-4-5-7-14(12)19/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyAPRPIGWUVXMLIS-UHFFFAOYSA-N
XLogP3.84
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
2-(2-bromophenyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 113098835
1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylphenyl)urea
CID 6464688
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
1-[2-(2-bromophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 108868699
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
CID 108900609
1-[2-(2-bromophenyl)ethyl]-3-(4-phenoxyphenyl)urea
CID 108900492
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-(3-methylphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 49110521) is 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCc2ccccc2Br)cc(OC)c1OC.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is APRPIGWUVXMLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-23-15-10-13(11-16(24-2)17(15)25-3)21-18(22)20-9-8-12-6-4-5-7-14(12)19/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 409.28 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 49110521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).