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

C22H34FIN4O3 — CID 109449560

IUPAC2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H33FN4O3.HI/c1-2-24-22(25-15-21(28)26-18-8-6-17(23)7-9-18)27-12-10-19(11-13-27)30-16-20-5-3-4-14-29-20;/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,25)(H,26,28);1H
InChIKeyBNYZYZRNNHQYNQ-UHFFFAOYSA-N
MW548.44 g/mol
LogP3.40
Rot. Bonds7

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

2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 109449560) has the molecular formula C22H34FIN4O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID109449560
Molecular FormulaC22H34FIN4O3
Molecular Weight548.44 g/mol
Exact Mass548.17
IUPAC Name2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H33FN4O3.HI/c1-2-24-22(25-15-21(28)26-18-8-6-17(23)7-9-18)27-12-10-19(11-13-27)30-16-20-5-3-4-14-29-20;/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,25)(H,26,28);1H
InChIKeyBNYZYZRNNHQYNQ-UHFFFAOYSA-N
XLogP3.40
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide
CID 109446869
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447139
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449452
N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448471
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]-2-fluorobenzamide;hydroiodide
CID 109447570
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447112
N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449568
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447566
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109443772

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 109449560) is 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is BNYZYZRNNHQYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3.HI/c1-2-24-22(25-15-21(28)26-18-8-6-17(23)7-9-18)27-12-10-19(11-13-27)30-16-20-5-3-4-14-29-20;/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,25)(H,26,28);1H.
What are the key properties of 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 548.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109449560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).