2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide

C32H62FN7O2 — CID 163783670

About 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide

2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide (PubChem CID 163783670) has the molecular formula C32H62FN7O2 and a molecular weight of 595.89 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide
• PubChem CID: 163783670
• Molecular Formula: C32H62FN7O2
• Molecular Weight: 595.89 g/mol
• Exact Mass: 595.49
• IUPAC Name: 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide
• SMILES: CCCC(CC/C(F)=C\NC(CCC)C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N)C(CC)CC
• InChI: InChI=1S/C32H62FN7O2/c1-5-9-24(23(7-3)8-4)11-12-25(33)19-37-27(10-6-2)30(31(34)35)32(41)38-28-20-36-14-13-29(28)40-17-15-39(16-18-40)26-21-42-22-26/h19,23-24,26-31,36-37H,5-18,20-22,34-35H2,1-4H3,(H,38,41)/b25-19+
• InChIKey: MQSZQKUADBVRPC-NCELDCMTSA-N
• XLogP: 2.91
• TPSA: 120.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.89
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?

The IUPAC name of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide (CID 163783670) is 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide.

What is the SMILES notation for 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?

The canonical SMILES for 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide is CCCC(CC/C(F)=C\NC(CCC)C(C(=O)NC1CNCCC1N1CCN(C2COC2)CC1)C(N)N)C(CC)CC.

What is the InChIKey of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?

The InChIKey is MQSZQKUADBVRPC-NCELDCMTSA-N. The full InChI is InChI=1S/C32H62FN7O2/c1-5-9-24(23(7-3)8-4)11-12-25(33)19-37-27(10-6-2)30(31(34)35)32(41)38-28-20-36-14-13-29(28)40-17-15-39(16-18-40)26-21-42-22-26/h19,23-24,26-31,36-37H,5-18,20-22,34-35H2,1-4H3,(H,38,41)/b25-19+.

What are the key properties of 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide?

2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide has a molecular weight of 595.89 g/mol, XLogP of 2.91, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diaminomethyl)-3-[[(E)-6-ethyl-2-fluoro-5-propyloct-1-enyl]amino]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]hexanamide is sourced from PubChem (CID 163783670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).