1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea

C27H30Cl2N4O3 — CID 4652215

About 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea

1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 4652215) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
• PubChem CID: 4652215
• Molecular Formula: C27H30Cl2N4O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
• SMILES: CCCCN(Cc1ccco1)c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCC1
• InChI: InChI=1S/C27H30Cl2N4O3/c1-2-3-12-33(18-21-7-6-15-36-21)25-11-9-20(17-22(25)26(34)32-13-4-5-14-32)30-27(35)31-24-10-8-19(28)16-23(24)29/h6-11,15-17H,2-5,12-14,18H2,1H3,(H2,30,31,35)
• InChIKey: ZYEXPVXCLMOUJF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?

The IUPAC name of 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea (CID 4652215) is 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?

The canonical SMILES for 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea is CCCCN(Cc1ccco1)c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCC1.

What is the InChIKey of 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?

The InChIKey is ZYEXPVXCLMOUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-2-3-12-33(18-21-7-6-15-36-21)25-11-9-20(17-22(25)26(34)32-13-4-5-14-32)30-27(35)31-24-10-8-19(28)16-23(24)29/h6-11,15-17H,2-5,12-14,18H2,1H3,(H2,30,31,35).

What are the key properties of 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?

1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 529.47 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 4652215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).