N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C22H37FIN5O2 — CID 111991478

About N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111991478) has the molecular formula C22H37FIN5O2 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
• PubChem CID: 111991478
• Molecular Formula: C22H37FIN5O2
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)C(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I
• InChI: InChI=1S/C22H36FN5O2.HI/c1-5-24-22(26-11-10-25-21(29)16(2)3)27-18-8-12-28(13-9-18)15-17-6-7-20(30-4)19(23)14-17;/h6-7,14,16,18H,5,8-13,15H2,1-4H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: CZUZHAOEJKYCNP-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

The IUPAC name of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111991478) is N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

What is the SMILES notation for N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

The canonical SMILES for N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I.

What is the InChIKey of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

The InChIKey is CZUZHAOEJKYCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O2.HI/c1-5-24-22(26-11-10-25-21(29)16(2)3)27-18-8-12-28(13-9-18)15-17-6-7-20(30-4)19(23)14-17;/h6-7,14,16,18H,5,8-13,15H2,1-4H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 549.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111991478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).