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

C18H21BrN2O4 — CID 108866790

IUPAC1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H21BrN2O4/c1-23-15-10-14(11-16(24-2)17(15)25-3)21-18(22)20-8-7-12-5-4-6-13(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H2,20,21,22)
InChIKeyHSPCVPGHUOHCGO-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.84
Rot. Bonds7

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

1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 108866790) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID108866790
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H21BrN2O4/c1-23-15-10-14(11-16(24-2)17(15)25-3)21-18(22)20-8-7-12-5-4-6-13(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H2,20,21,22)
InChIKeyHSPCVPGHUOHCGO-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-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
CID 108901661
1-(3-methylphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217127
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
1-[2-(3-bromophenyl)ethyl]-3-naphthalen-2-ylurea
CID 108901727
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 108866790) is 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCc2cccc(Br)c2)cc(OC)c1OC.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is HSPCVPGHUOHCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-23-15-10-14(11-16(24-2)17(15)25-3)21-18(22)20-8-7-12-5-4-6-13(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-(3-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-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 108866790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).