3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea

C21H22Cl2N4O2 — CID 4204238

About 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea

3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea (PubChem CID 4204238) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
• PubChem CID: 4204238
• Molecular Formula: C21H22Cl2N4O2
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.11
• IUPAC Name: 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
• SMILES: COc1ccccc1CN(CCCn1ccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H22Cl2N4O2/c1-29-20-6-3-2-5-16(20)14-27(11-4-10-26-12-9-24-15-26)21(28)25-17-7-8-18(22)19(23)13-17/h2-3,5-9,12-13,15H,4,10-11,14H2,1H3,(H,25,28)
• InChIKey: FRRAJBBOFWHGHA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea?

The IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea (CID 4204238) is 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea?

The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea is COc1ccccc1CN(CCCn1ccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea?

The InChIKey is FRRAJBBOFWHGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-29-20-6-3-2-5-16(20)14-27(11-4-10-26-12-9-24-15-26)21(28)25-17-7-8-18(22)19(23)13-17/h2-3,5-9,12-13,15H,4,10-11,14H2,1H3,(H,25,28).

What are the key properties of 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea?

3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea has a molecular weight of 433.34 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea is sourced from PubChem (CID 4204238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).