2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine

C36H57N3O4 — CID 46886428

About 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine

2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine (PubChem CID 46886428) has the molecular formula C36H57N3O4 and a molecular weight of 595.87 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine
• PubChem CID: 46886428
• Molecular Formula: C36H57N3O4
• Molecular Weight: 595.87 g/mol
• Exact Mass: 595.43
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine
• SMILES: COc1ccc(CCN(C)CCCC(CNCC2=CC(C)(C)NC2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
• InChI: InChI=1S/C36H57N3O4/c1-26(2)36(28-14-16-31(41-9)33(22-28)43-11,25-37-24-29-23-34(3,4)38-35(29,5)6)18-12-19-39(7)20-17-27-13-15-30(40-8)32(21-27)42-10/h13-16,21-23,26,37-38H,12,17-20,24-25H2,1-11H3
• InChIKey: PMHUNWICIAERSX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 64.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.87
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine (CID 46886428) is 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine is COc1ccc(CCN(C)CCCC(CNCC2=CC(C)(C)NC2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine?

The InChIKey is PMHUNWICIAERSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N3O4/c1-26(2)36(28-14-16-31(41-9)33(22-28)43-11,25-37-24-29-23-34(3,4)38-35(29,5)6)18-12-19-39(7)20-17-27-13-15-30(40-8)32(21-27)42-10/h13-16,21-23,26,37-38H,12,17-20,24-25H2,1-11H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine?

2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine has a molecular weight of 595.87 g/mol, XLogP of 6.25, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine is sourced from PubChem (CID 46886428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).