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

C27H29Cl2N3O3 — CID 42781945

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

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide (PubChem CID 42781945) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
• PubChem CID: 42781945
• Molecular Formula: C27H29Cl2N3O3
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
• SMILES: CCCCN(Cc1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N1CCCC1
• InChI: InChI=1S/C27H29Cl2N3O3/c1-2-3-12-32(18-21-7-6-15-35-21)25-11-9-20(17-23(25)27(34)31-13-4-5-14-31)30-26(33)22-10-8-19(28)16-24(22)29/h6-11,15-17H,2-5,12-14,18H2,1H3,(H,30,33)
• InChIKey: LYSNKBUCMCFFBF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
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 N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide (CID 42781945) is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide.

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

The canonical SMILES for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N1CCCC1.

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

The InChIKey is LYSNKBUCMCFFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-2-3-12-32(18-21-7-6-15-35-21)25-11-9-20(17-23(25)27(34)31-13-4-5-14-31)30-26(33)22-10-8-19(28)16-24(22)29/h6-11,15-17H,2-5,12-14,18H2,1H3,(H,30,33).

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

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide has a molecular weight of 514.45 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 42781945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).