N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

C23H36FIN4O3 — CID 109447570

IUPACN-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H35FN4O3.HI/c1-2-25-23(27-13-12-26-22(29)20-8-3-4-9-21(20)24)28-14-10-18(11-15-28)31-17-19-7-5-6-16-30-19;/h3-4,8-9,18-19H,2,5-7,10-17H2,1H3,(H,25,27)(H,26,29);1H
InChIKeyAMRHXLJYUOCLQM-UHFFFAOYSA-N
MW562.47 g/mol
LogP3.19
Rot. Bonds8

About N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (PubChem CID 109447570) has the molecular formula C23H36FIN4O3 and a molecular weight of 562.47 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
PubChem CID109447570
Molecular FormulaC23H36FIN4O3
Molecular Weight562.47 g/mol
Exact Mass562.18
IUPAC NameN-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H35FN4O3.HI/c1-2-25-23(27-13-12-26-22(29)20-8-3-4-9-21(20)24)28-14-10-18(11-15-28)31-17-19-7-5-6-16-30-19;/h3-4,8-9,18-19H,2,5-7,10-17H2,1H3,(H,25,27)(H,26,29);1H
InChIKeyAMRHXLJYUOCLQM-UHFFFAOYSA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]acetamide
CID 109447633
N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449568
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450352
N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 109449029
N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448474
N-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-N'-(2-methylsulfonylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447116
N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448692

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (CID 109447570) is N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1F)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The InChIKey is AMRHXLJYUOCLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN4O3.HI/c1-2-25-23(27-13-12-26-22(29)20-8-3-4-9-21(20)24)28-14-10-18(11-15-28)31-17-19-7-5-6-16-30-19;/h3-4,8-9,18-19H,2,5-7,10-17H2,1H3,(H,25,27)(H,26,29);1H.
What are the key properties of N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide has a molecular weight of 562.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is sourced from PubChem (CID 109447570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).