1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea

C24H28ClN3O2 — CID 3605079

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea (PubChem CID 3605079) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
• PubChem CID: 3605079
• Molecular Formula: C24H28ClN3O2
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.19
• IUPAC Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
• SMILES: CCc1cccc(NC(=O)N(CCOC)Cc2cccn2Cc2cccc(Cl)c2)c1
• InChI: InChI=1S/C24H28ClN3O2/c1-3-19-7-5-10-22(16-19)26-24(29)28(13-14-30-2)18-23-11-6-12-27(23)17-20-8-4-9-21(25)15-20/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,26,29)
• InChIKey: SLBQPWYBAZTVQU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea?

The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea (CID 3605079) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea.

What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea?

The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea is CCc1cccc(NC(=O)N(CCOC)Cc2cccn2Cc2cccc(Cl)c2)c1.

What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea?

The InChIKey is SLBQPWYBAZTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-3-19-7-5-10-22(16-19)26-24(29)28(13-14-30-2)18-23-11-6-12-27(23)17-20-8-4-9-21(25)15-20/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,26,29).

What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea?

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea has a molecular weight of 425.96 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 3605079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).