1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

C24H30Cl2N4O — CID 25263867

About 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 25263867) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
• PubChem CID: 25263867
• Molecular Formula: C24H30Cl2N4O
• Molecular Weight: 461.44 g/mol
• Exact Mass: 460.18
• IUPAC Name: 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
• SMILES: Cc1cc(NC(=O)NCc2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1
• InChI: InChI=1S/C24H30Cl2N4O/c1-16-10-21(28-24(31)27-14-18-11-19(25)13-20(26)12-18)5-6-23(16)29-9-7-22(15-29)30-8-3-4-17(30)2/h5-6,10-13,17,22H,3-4,7-9,14-15H2,1-2H3,(H2,27,28,31)
• InChIKey: KBIMBEHOSLKBMG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?

The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 25263867) is 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?

The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is Cc1cc(NC(=O)NCc2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1.

What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?

The InChIKey is KBIMBEHOSLKBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O/c1-16-10-21(28-24(31)27-14-18-11-19(25)13-20(26)12-18)5-6-23(16)29-9-7-22(15-29)30-8-3-4-17(30)2/h5-6,10-13,17,22H,3-4,7-9,14-15H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?

1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 461.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 25263867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).