N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide

C37H57N3O6 — CID 54570986

About N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide

N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide (PubChem CID 54570986) has the molecular formula C37H57N3O6 and a molecular weight of 639.88 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
• PubChem CID: 54570986
• Molecular Formula: C37H57N3O6
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.42
• IUPAC Name: N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
• SMILES: CCCCCN(C(=O)c1cc(OC)c(OC)cc1CCN(C)CC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C37H57N3O6/c1-12-13-14-18-40(36(4,5)6)35(42)30-22-34(46-11)32(44-9)20-27(30)17-19-39(7)24-29(41)23-37(25-38,26(2)3)28-15-16-31(43-8)33(21-28)45-10/h15-16,20-22,26,29,41H,12-14,17-19,23-24H2,1-11H3
• InChIKey: ZXFVQPOZRXUZAI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?

The IUPAC name of N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide (CID 54570986) is N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide.

What is the SMILES notation for N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?

The canonical SMILES for N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide is CCCCCN(C(=O)c1cc(OC)c(OC)cc1CCN(C)CC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)C(C)(C)C.

What is the InChIKey of N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?

The InChIKey is ZXFVQPOZRXUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O6/c1-12-13-14-18-40(36(4,5)6)35(42)30-22-34(46-11)32(44-9)20-27(30)17-19-39(7)24-29(41)23-37(25-38,26(2)3)28-15-16-31(43-8)33(21-28)45-10/h15-16,20-22,26,29,41H,12-14,17-19,23-24H2,1-11H3.

What are the key properties of N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?

N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide has a molecular weight of 639.88 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide is sourced from PubChem (CID 54570986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).