1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea

C26H29N3O — CID 90258559

IUPAC1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea
SMILESCc1cccc(N2CCCCC2)c1N(C(N)=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C26H29N3O/c1-20-9-8-12-24(28-17-6-3-7-18-28)25(20)29(26(27)30)23-15-13-22(14-16-23)19-21-10-4-2-5-11-21/h2,4-5,8-16H,3,6-7,17-19H2,1H3,(H2,27,30)
InChIKeyWISBJJCGQVYDOI-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.79
Rot. Bonds5

About 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea

1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea (PubChem CID 90258559) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea
PubChem CID90258559
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea
SMILESCc1cccc(N2CCCCC2)c1N(C(N)=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C26H29N3O/c1-20-9-8-12-24(28-17-6-3-7-18-28)25(20)29(26(27)30)23-15-13-22(14-16-23)19-21-10-4-2-5-11-21/h2,4-5,8-16H,3,6-7,17-19H2,1H3,(H2,27,30)
InChIKeyWISBJJCGQVYDOI-UHFFFAOYSA-N
XLogP5.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea (CID 90258559) is 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea is Cc1cccc(N2CCCCC2)c1N(C(N)=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea?
The InChIKey is WISBJJCGQVYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-20-9-8-12-24(28-17-6-3-7-18-28)25(20)29(26(27)30)23-15-13-22(14-16-23)19-21-10-4-2-5-11-21/h2,4-5,8-16H,3,6-7,17-19H2,1H3,(H2,27,30).
What are the key properties of 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea?
1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea has a molecular weight of 399.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 90258559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).