2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide

C33H40ClFN4O4 — CID 172604736

About 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide

2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide (PubChem CID 172604736) has the molecular formula C33H40ClFN4O4 and a molecular weight of 611.16 g/mol. Its IUPAC name is 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
• PubChem CID: 172604736
• Molecular Formula: C33H40ClFN4O4
• Molecular Weight: 611.16 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
• SMILES: CN(C)C(=O)COCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(N)CC3)c3ccccc3)ccc2Cl)c1F
• InChI: InChI=1S/C33H40ClFN4O4/c1-39(2)30(40)20-42-16-17-43-29-15-13-25(33(37)41)31(32(29)35)26-18-22(8-14-28(26)34)27(21-6-4-3-5-7-21)19-38-24-11-9-23(36)10-12-24/h3-8,13-15,18,23-24,27,38H,9-12,16-17,19-20,36H2,1-2H3,(H2,37,41)
• InChIKey: KCGZZBVRTATRCA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 119.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.16
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide?

The IUPAC name of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide (CID 172604736) is 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide.

What is the SMILES notation for 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide?

The canonical SMILES for 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide is CN(C)C(=O)COCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(N)CC3)c3ccccc3)ccc2Cl)c1F.

What is the InChIKey of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide?

The InChIKey is KCGZZBVRTATRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN4O4/c1-39(2)30(40)20-42-16-17-43-29-15-13-25(33(37)41)31(32(29)35)26-18-22(8-14-28(26)34)27(21-6-4-3-5-7-21)19-38-24-11-9-23(36)10-12-24/h3-8,13-15,18,23-24,27,38H,9-12,16-17,19-20,36H2,1-2H3,(H2,37,41).

What are the key properties of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide?

2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide has a molecular weight of 611.16 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide is sourced from PubChem (CID 172604736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).