1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea

C24H29ClFN3O2 — CID 15985870

About 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea

1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 15985870) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea
• PubChem CID: 15985870
• Molecular Formula: C24H29ClFN3O2
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.19
• IUPAC Name: 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea
• SMILES: CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H29ClFN3O2/c1-28(24(30)27-20-7-5-19(26)6-8-20)15-17-12-22(13-17)31-21-9-4-18(23(25)14-21)16-29-10-2-3-11-29/h4-9,14,17,22H,2-3,10-13,15-16H2,1H3,(H,27,30)
• InChIKey: PBVIPODCOFRNLB-UHFFFAOYSA-N
• XLogP: 5.40
• 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	445.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea?

The IUPAC name of 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea (CID 15985870) is 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea.

What is the SMILES notation for 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea?

The canonical SMILES for 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea is CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea?

The InChIKey is PBVIPODCOFRNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c1-28(24(30)27-20-7-5-19(26)6-8-20)15-17-12-22(13-17)31-21-9-4-18(23(25)14-21)16-29-10-2-3-11-29/h4-9,14,17,22H,2-3,10-13,15-16H2,1H3,(H,27,30).

What are the key properties of 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea?

1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 445.97 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 15985870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).