1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea

C29H32BrN5O3 — CID 1065431

About 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea

1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 1065431) has the molecular formula C29H32BrN5O3 and a molecular weight of 578.51 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
• PubChem CID: 1065431
• Molecular Formula: C29H32BrN5O3
• Molecular Weight: 578.51 g/mol
• Exact Mass: 577.17
• IUPAC Name: 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2C(=O)N2CCCC2)CC1
• InChI: InChI=1S/C29H32BrN5O3/c1-38-27-10-3-2-9-26(27)34-17-15-33(16-18-34)25-12-11-23(20-24(25)28(36)35-13-4-5-14-35)32-29(37)31-22-8-6-7-21(30)19-22/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H2,31,32,37)
• InChIKey: SXFULDIWJKJMQZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 1065431) is 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(Br)c3)cc2C(=O)N2CCCC2)CC1.

What is the InChIKey of 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

The InChIKey is SXFULDIWJKJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN5O3/c1-38-27-10-3-2-9-26(27)34-17-15-33(16-18-34)25-12-11-23(20-24(25)28(36)35-13-4-5-14-35)32-29(37)31-22-8-6-7-21(30)19-22/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H2,31,32,37).

What are the key properties of 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 578.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1065431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).