N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

C30H32F2N4O6 — CID 162624835

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624835) has the molecular formula C30H32F2N4O6 and a molecular weight of 582.60 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
• PubChem CID: 162624835
• Molecular Formula: C30H32F2N4O6
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.23
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCN)c1
• InChI: InChI=1S/C30H32F2N4O6/c1-19-5-8-25(36-28(38)29(9-10-29)22-6-7-23-24(18-22)42-30(31,32)41-23)35-26(19)20-3-2-4-21(17-20)27(37)34-12-14-40-16-15-39-13-11-33/h2-8,17-18H,9-16,33H2,1H3,(H,34,37)(H,35,36,38)
• InChIKey: JBOKVBWLEQNGNC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 134.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
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-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624835) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCOCCN)c1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The InChIKey is JBOKVBWLEQNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O6/c1-19-5-8-25(36-28(38)29(9-10-29)22-6-7-23-24(18-22)42-30(31,32)41-23)35-26(19)20-3-2-4-21(17-20)27(37)34-12-14-40-16-15-39-13-11-33/h2-8,17-18H,9-16,33H2,1H3,(H,34,37)(H,35,36,38).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 582.60 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).