1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea

C33H37N5O2 — CID 159798151

About 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 159798151) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 159798151
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: Cc1ccc(CCOc2ccc(NC(=O)NCc3cccnc3)cc2)c(-c2cccc(CN3CCNCC3)c2)c1
• InChI: InChI=1S/C33H37N5O2/c1-25-7-8-28(32(20-25)29-6-2-4-26(21-29)24-38-17-15-34-16-18-38)13-19-40-31-11-9-30(10-12-31)37-33(39)36-23-27-5-3-14-35-22-27/h2-12,14,20-22,34H,13,15-19,23-24H2,1H3,(H2,36,37,39)
• InChIKey: NJKZHDSSQMUYAH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 159798151) is 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(CCOc2ccc(NC(=O)NCc3cccnc3)cc2)c(-c2cccc(CN3CCNCC3)c2)c1.

What is the InChIKey of 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is NJKZHDSSQMUYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-25-7-8-28(32(20-25)29-6-2-4-26(21-29)24-38-17-15-34-16-18-38)13-19-40-31-11-9-30(10-12-31)37-33(39)36-23-27-5-3-14-35-22-27/h2-12,14,20-22,34H,13,15-19,23-24H2,1H3,(H2,36,37,39).

What are the key properties of 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 535.69 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 159798151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).