4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol

C29H44N2O4 — CID 67943472

About 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol

4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol (PubChem CID 67943472) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
• PubChem CID: 67943472
• Molecular Formula: C29H44N2O4
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.33
• IUPAC Name: 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
• SMILES: CCCCN(CCCCCCN1CCCC1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
• InChI: InChI=1S/C29H44N2O4/c1-2-3-15-30(19-14-23-10-12-26(32)28(34)21-23)16-6-4-5-7-17-31-18-8-9-25(31)20-24-11-13-27(33)29(35)22-24/h10-13,21-22,25,32-35H,2-9,14-20H2,1H3
• InChIKey: QZOGDYNGISGSJT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol?

The IUPAC name of 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol (CID 67943472) is 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol.

What is the SMILES notation for 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol?

The canonical SMILES for 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol is CCCCN(CCCCCCN1CCCC1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1.

What is the InChIKey of 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol?

The InChIKey is QZOGDYNGISGSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-2-3-15-30(19-14-23-10-12-26(32)28(34)21-23)16-6-4-5-7-17-31-18-8-9-25(31)20-24-11-13-27(33)29(35)22-24/h10-13,21-22,25,32-35H,2-9,14-20H2,1H3.

What are the key properties of 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol?

4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol has a molecular weight of 484.68 g/mol, XLogP of 5.42, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 67943472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).