2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C36H46ClFN4O5 — CID 172605131

About 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 172605131) has the molecular formula C36H46ClFN4O5 and a molecular weight of 669.24 g/mol. Its IUPAC name is 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• PubChem CID: 172605131
• Molecular Formula: C36H46ClFN4O5
• Molecular Weight: 669.24 g/mol
• Exact Mass: 668.31
• IUPAC Name: 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(=O)NCCOCC(=O)N(C)C)c(-c2cc(C(CNC3CCC(N)CC3)c3ccccc3)ccc2Cl)c1F
• InChI: InChI=1S/C36H46ClFN4O5/c1-42(2)33(43)23-46-18-17-40-36(44)28-14-16-32(47-20-19-45-3)35(38)34(28)29-21-25(9-15-31(29)37)30(24-7-5-4-6-8-24)22-41-27-12-10-26(39)11-13-27/h4-9,14-16,21,26-27,30,41H,10-13,17-20,22-23,39H2,1-3H3,(H,40,44)
• InChIKey: QDHMSPXZPYGWHU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 115.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.24
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The IUPAC name of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 172605131) is 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

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

What is the InChIKey of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The InChIKey is QDHMSPXZPYGWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClFN4O5/c1-42(2)33(43)23-46-18-17-40-36(44)28-14-16-32(47-20-19-45-3)35(38)34(28)29-21-25(9-15-31(29)37)30(24-7-5-4-6-8-24)22-41-27-12-10-26(39)11-13-27/h4-9,14-16,21,26-27,30,41H,10-13,17-20,22-23,39H2,1-3H3,(H,40,44).

What are the key properties of 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 669.24 g/mol, XLogP of 5.00, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 172605131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).