1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea

C25H32ClN3O2 — CID 68620366

About 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea

1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 68620366) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
• PubChem CID: 68620366
• Molecular Formula: C25H32ClN3O2
• Molecular Weight: 442.00 g/mol
• Exact Mass: 441.22
• IUPAC Name: 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)c1
• InChI: InChI=1S/C25H32ClN3O2/c1-18-7-5-9-21(13-18)27-25(30)28(2)16-19-14-22(15-19)31-23-10-6-8-20(24(23)26)17-29-11-3-4-12-29/h5-10,13,19,22H,3-4,11-12,14-17H2,1-2H3,(H,27,30)
• InChIKey: PRAQAATVEIPALC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.00
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea?

The IUPAC name of 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea (CID 68620366) is 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)c1.

What is the InChIKey of 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea?

The InChIKey is PRAQAATVEIPALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-18-7-5-9-21(13-18)27-25(30)28(2)16-19-14-22(15-19)31-23-10-6-8-20(24(23)26)17-29-11-3-4-12-29/h5-10,13,19,22H,3-4,11-12,14-17H2,1-2H3,(H,27,30).

What are the key properties of 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea?

1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 442.00 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 68620366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).