2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C19H32FIN4O3 — CID 111693569

IUPAC2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC(=O)Nc1cccc(F)c1)NCC.I
InChIInChI=1S/C19H31FN4O3.HI/c1-3-5-10-26-12-13-27-11-9-22-19(21-4-2)23-15-18(25)24-17-8-6-7-16(20)14-17;/h6-8,14H,3-5,9-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyYCEJIFCHRVUFDD-UHFFFAOYSA-N
MW510.39 g/mol
LogP2.77
Rot. Bonds13

About 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111693569) has the molecular formula C19H32FIN4O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111693569
Molecular FormulaC19H32FIN4O3
Molecular Weight510.39 g/mol
Exact Mass510.15
IUPAC Name2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC(=O)Nc1cccc(F)c1)NCC.I
InChIInChI=1S/C19H31FN4O3.HI/c1-3-5-10-26-12-13-27-11-9-22-19(21-4-2)23-15-18(25)24-17-8-6-7-16(20)14-17;/h6-8,14H,3-5,9-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyYCEJIFCHRVUFDD-UHFFFAOYSA-N
XLogP2.77
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111693373
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111895698
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111247566
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111692076
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702
2-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111718868
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111693912
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111147672
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111693569) is 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCCCOCCOCCN/C(=N/CC(=O)Nc1cccc(F)c1)NCC.I.
What is the InChIKey of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is YCEJIFCHRVUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3.HI/c1-3-5-10-26-12-13-27-11-9-22-19(21-4-2)23-15-18(25)24-17-8-6-7-16(20)14-17;/h6-8,14H,3-5,9-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 510.39 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111693569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).