1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea

C29H31N5O — CID 143698728

About 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea

1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea (PubChem CID 143698728) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea
• PubChem CID: 143698728
• Molecular Formula: C29H31N5O
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25
• IUPAC Name: 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea
• SMILES: C=C(c1ccc(C)c(NC(=O)NCCc2ccccn2)c1)N1CCC(c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C29H31N5O/c1-21-6-9-26(19-28(21)33-29(35)32-16-12-27-5-3-4-15-31-27)22(2)34-17-13-25(14-18-34)24-10-7-23(20-30)8-11-24/h3-11,15,19,25H,2,12-14,16-18H2,1H3,(H2,32,33,35)
• InChIKey: UACWYZOERLENMG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 81.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea?

The IUPAC name of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea (CID 143698728) is 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea.

What is the SMILES notation for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea?

The canonical SMILES for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea is C=C(c1ccc(C)c(NC(=O)NCCc2ccccn2)c1)N1CCC(c2ccc(C#N)cc2)CC1.

What is the InChIKey of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea?

The InChIKey is UACWYZOERLENMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-21-6-9-26(19-28(21)33-29(35)32-16-12-27-5-3-4-15-31-27)22(2)34-17-13-25(14-18-34)24-10-7-23(20-30)8-11-24/h3-11,15,19,25H,2,12-14,16-18H2,1H3,(H2,32,33,35).

What are the key properties of 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea?

1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea has a molecular weight of 465.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 143698728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).