3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea

C28H26BrN3O2 — CID 42698229

IUPAC3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H26BrN3O2/c29-24-11-13-26(14-12-24)31-28(33)32(19-17-25-8-4-5-18-30-25)20-22-9-15-27(16-10-22)34-21-23-6-2-1-3-7-23/h1-16,18H,17,19-21H2,(H,31,33)
InChIKeyOQKFTCQSAXWYBG-UHFFFAOYSA-N
MW516.44 g/mol
LogP6.70
Rot. Bonds9

About 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea

3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42698229) has the molecular formula C28H26BrN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
PubChem CID42698229
Molecular FormulaC28H26BrN3O2
Molecular Weight516.44 g/mol
Exact Mass515.12
IUPAC Name3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H26BrN3O2/c29-24-11-13-26(14-12-24)31-28(33)32(19-17-25-8-4-5-18-30-25)20-22-9-15-27(16-10-22)34-21-23-6-2-1-3-7-23/h1-16,18H,17,19-21H2,(H,31,33)
InChIKeyOQKFTCQSAXWYBG-UHFFFAOYSA-N
XLogP6.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (CID 42698229) is 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is O=C(Nc1ccc(Br)cc1)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is OQKFTCQSAXWYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2/c29-24-11-13-26(14-12-24)31-28(33)32(19-17-25-8-4-5-18-30-25)20-22-9-15-27(16-10-22)34-21-23-6-2-1-3-7-23/h1-16,18H,17,19-21H2,(H,31,33).
What are the key properties of 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 516.44 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42698229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).