1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea

C26H30N4O2 — CID 166706458

About 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea

1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea (PubChem CID 166706458) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea
• PubChem CID: 166706458
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea
• SMILES: COc1ccc(CNC(=O)Nc2ccc(CN3CCCC3c3cccc(C)n3)cc2)cc1
• InChI: InChI=1S/C26H30N4O2/c1-19-5-3-6-24(28-19)25-7-4-16-30(25)18-21-8-12-22(13-9-21)29-26(31)27-17-20-10-14-23(32-2)15-11-20/h3,5-6,8-15,25H,4,7,16-18H2,1-2H3,(H2,27,29,31)
• InChIKey: GAHWZMNVVNHNFV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea (CID 166706458) is 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea is COc1ccc(CNC(=O)Nc2ccc(CN3CCCC3c3cccc(C)n3)cc2)cc1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea?

The InChIKey is GAHWZMNVVNHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19-5-3-6-24(28-19)25-7-4-16-30(25)18-21-8-12-22(13-9-21)29-26(31)27-17-20-10-14-23(32-2)15-11-20/h3,5-6,8-15,25H,4,7,16-18H2,1-2H3,(H2,27,29,31).

What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea?

1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea has a molecular weight of 430.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 166706458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).