1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea

C20H18BrN3O2 — CID 55701964

IUPAC1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccc(OCc2cccnc2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c21-17-5-7-18(8-6-17)24-20(25)23-13-15-3-9-19(10-4-15)26-14-16-2-1-11-22-12-16/h1-12H,13-14H2,(H2,23,24,25)
InChIKeyGMTKUEQRDBXETF-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.74
Rot. Bonds6

About 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea

1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea (PubChem CID 55701964) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea
PubChem CID55701964
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccc(OCc2cccnc2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c21-17-5-7-18(8-6-17)24-20(25)23-13-15-3-9-19(10-4-15)26-14-16-2-1-11-22-12-16/h1-12H,13-14H2,(H2,23,24,25)
InChIKeyGMTKUEQRDBXETF-UHFFFAOYSA-N
XLogP4.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea (CID 55701964) is 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea is O=C(NCc1ccc(OCc2cccnc2)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea?
The InChIKey is GMTKUEQRDBXETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-17-5-7-18(8-6-17)24-20(25)23-13-15-3-9-19(10-4-15)26-14-16-2-1-11-22-12-16/h1-12H,13-14H2,(H2,23,24,25).
What are the key properties of 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea?
1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea has a molecular weight of 412.29 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]urea is sourced from PubChem (CID 55701964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).