2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C20H29FIN5O2 — CID 111675649

IUPAC2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NCc1cc(C(CC)CC)no1.I
InChIInChI=1S/C20H28FN5O2.HI/c1-4-14(5-2)18-11-17(28-26-18)12-23-20(22-6-3)24-13-19(27)25-16-9-7-8-15(21)10-16;/h7-11,14H,4-6,12-13H2,1-3H3,(H,25,27)(H2,22,23,24);1H
InChIKeyNKIHAMWQDMCHNP-UHFFFAOYSA-N
MW517.39 g/mol
LogP4.03
Rot. Bonds9

About 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111675649) has the molecular formula C20H29FIN5O2 and a molecular weight of 517.39 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111675649
Molecular FormulaC20H29FIN5O2
Molecular Weight517.39 g/mol
Exact Mass517.14
IUPAC Name2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NCc1cc(C(CC)CC)no1.I
InChIInChI=1S/C20H28FN5O2.HI/c1-4-14(5-2)18-11-17(28-26-18)12-23-20(22-6-3)24-13-19(27)25-16-9-7-8-15(21)10-16;/h7-11,14H,4-6,12-13H2,1-3H3,(H,25,27)(H2,22,23,24);1H
InChIKeyNKIHAMWQDMCHNP-UHFFFAOYSA-N
XLogP4.03
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
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

2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111674749
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111676114
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111519024
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111675649) is 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)NCc1cc(C(CC)CC)no1.I.
What is the InChIKey of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is NKIHAMWQDMCHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2.HI/c1-4-14(5-2)18-11-17(28-26-18)12-23-20(22-6-3)24-13-19(27)25-16-9-7-8-15(21)10-16;/h7-11,14H,4-6,12-13H2,1-3H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 517.39 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111675649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).