3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea

C24H29Cl2N3O2 — CID 68620439

About 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea

3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea (PubChem CID 68620439) has the molecular formula C24H29Cl2N3O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
• PubChem CID: 68620439
• Molecular Formula: C24H29Cl2N3O2
• Molecular Weight: 462.42 g/mol
• Exact Mass: 461.16
• IUPAC Name: 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
• SMILES: CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H29Cl2N3O2/c1-28(24(30)27-20-9-7-19(25)8-10-20)15-17-13-21(14-17)31-22-6-4-5-18(23(22)26)16-29-11-2-3-12-29/h4-10,17,21H,2-3,11-16H2,1H3,(H,27,30)
• InChIKey: SXXKEHDBZYQUKV-UHFFFAOYSA-N
• XLogP: 5.91
• 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	462.42
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?

The IUPAC name of 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea (CID 68620439) is 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea is CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?

The InChIKey is SXXKEHDBZYQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2/c1-28(24(30)27-20-9-7-19(25)8-10-20)15-17-13-21(14-17)31-22-6-4-5-18(23(22)26)16-29-11-2-3-12-29/h4-10,17,21H,2-3,11-16H2,1H3,(H,27,30).

What are the key properties of 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea?

3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea has a molecular weight of 462.42 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea is sourced from PubChem (CID 68620439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).