1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea

C24H25ClN4O2 — CID 3901462

About 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea (PubChem CID 3901462) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
• PubChem CID: 3901462
• Molecular Formula: C24H25ClN4O2
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.17
• IUPAC Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
• SMILES: COCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C24H25ClN4O2/c1-31-14-6-13-29(24(30)27-21-9-4-7-19(15-21)16-26)18-22-10-5-12-28(22)17-20-8-2-3-11-23(20)25/h2-5,7-12,15H,6,13-14,17-18H2,1H3,(H,27,30)
• InChIKey: UQRUNLYMGUMREH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 70.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea (CID 3901462) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea.

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

The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea is COCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1.

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

The InChIKey is UQRUNLYMGUMREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-31-14-6-13-29(24(30)27-21-9-4-7-19(15-21)16-26)18-22-10-5-12-28(22)17-20-8-2-3-11-23(20)25/h2-5,7-12,15H,6,13-14,17-18H2,1H3,(H,27,30).

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea has a molecular weight of 436.94 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea is sourced from PubChem (CID 3901462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).