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

C28H25Cl2N3O2 — CID 42698230

IUPAC3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESO=C(Nc1cccc(Cl)c1Cl)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25Cl2N3O2/c29-25-10-6-11-26(27(25)30)32-28(34)33(18-16-23-9-4-5-17-31-23)19-21-12-14-24(15-13-21)35-20-22-7-2-1-3-8-22/h1-15,17H,16,18-20H2,(H,32,34)
InChIKeyVLJNNUPXHYIJTA-UHFFFAOYSA-N
MW506.43 g/mol
LogP7.24
Rot. Bonds9

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

3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42698230) has the molecular formula C28H25Cl2N3O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
PubChem CID42698230
Molecular FormulaC28H25Cl2N3O2
Molecular Weight506.43 g/mol
Exact Mass505.13
IUPAC Name3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESO=C(Nc1cccc(Cl)c1Cl)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25Cl2N3O2/c29-25-10-6-11-26(27(25)30)32-28(34)33(18-16-23-9-4-5-17-31-23)19-21-12-14-24(15-13-21)35-20-22-7-2-1-3-8-22/h1-15,17H,16,18-20H2,(H,32,34)
InChIKeyVLJNNUPXHYIJTA-UHFFFAOYSA-N
XLogP7.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (CID 42698230) is 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is O=C(Nc1cccc(Cl)c1Cl)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is VLJNNUPXHYIJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2/c29-25-10-6-11-26(27(25)30)32-28(34)33(18-16-23-9-4-5-17-31-23)19-21-12-14-24(15-13-21)35-20-22-7-2-1-3-8-22/h1-15,17H,16,18-20H2,(H,32,34).
What are the key properties of 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 506.43 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42698230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).