N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane

C72H110N6O8 — CID 158959022

About N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane

N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane (PubChem CID 158959022) has the molecular formula C72H110N6O8 and a molecular weight of 1187.71 g/mol. Its IUPAC name is N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane.

Molecular Properties

• Compound Name: N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane
• PubChem CID: 158959022
• Molecular Formula: C72H110N6O8
• Molecular Weight: 1187.71 g/mol
• Exact Mass: 1186.84
• IUPAC Name: N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane
• SMILES: C.C.CC.CC.CC.CC.CCCCCC(=O)NCC1COc2cccc(-c3ccc(Nc4ccc(CCCC)cc4)c(OC)n3)c2O1.CCCCCC(=O)NCC1COc2cccc(-c3ccc(Nc4cccc(CCCC)c4)c(OC)n3)c2O1
• InChI: InChI=1S/2C31H39N3O4.4C2H6.2CH4/c1-4-6-8-16-29(35)32-20-24-21-37-28-15-10-14-25(30(28)38-24)26-17-18-27(31(34-26)36-3)33-23-13-9-12-22(19-23)11-7-5-2;1-4-6-8-13-29(35)32-20-24-21-37-28-12-9-11-25(30(28)38-24)26-18-19-27(31(34-26)36-3)33-23-16-14-22(15-17-23)10-7-5-2;4*1-2;;/h9-10,12-15,17-19,24,33H,4-8,11,16,20-21H2,1-3H3,(H,32,35);9,11-12,14-19,24,33H,4-8,10,13,20-21H2,1-3H3,(H,32,35);4*1-2H3;2*1H4
• InChIKey: JMJNRJBUCLALRX-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 163.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.71
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane?

The IUPAC name of N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane (CID 158959022) is N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane.

What is the SMILES notation for N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane?

The canonical SMILES for N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane is C.C.CC.CC.CC.CC.CCCCCC(=O)NCC1COc2cccc(-c3ccc(Nc4ccc(CCCC)cc4)c(OC)n3)c2O1.CCCCCC(=O)NCC1COc2cccc(-c3ccc(Nc4cccc(CCCC)c4)c(OC)n3)c2O1.

What is the InChIKey of N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane?

The InChIKey is JMJNRJBUCLALRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H39N3O4.4C2H6.2CH4/c1-4-6-8-16-29(35)32-20-24-21-37-28-15-10-14-25(30(28)38-24)26-17-18-27(31(34-26)36-3)33-23-13-9-12-22(19-23)11-7-5-2;1-4-6-8-13-29(35)32-20-24-21-37-28-12-9-11-25(30(28)38-24)26-18-19-27(31(34-26)36-3)33-23-16-14-22(15-17-23)10-7-5-2;4*1-2;;/h9-10,12-15,17-19,24,33H,4-8,11,16,20-21H2,1-3H3,(H,32,35);9,11-12,14-19,24,33H,4-8,10,13,20-21H2,1-3H3,(H,32,35);4*1-2H3;2*1H4.

What are the key properties of N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane?

N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane has a molecular weight of 1187.71 g/mol, XLogP of 18.74, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(3-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;N-[[5-[5-(4-butylanilino)-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hexanamide;ethane;methane is sourced from PubChem (CID 158959022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).