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

C20H30IN5O2 — CID 111675587

IUPAC2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCc1cc(C(CC)CC)no1.I
InChIInChI=1S/C20H29N5O2.HI/c1-4-15(5-2)18-12-17(27-25-18)13-22-20(21-6-3)23-14-19(26)24-16-10-8-7-9-11-16;/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyXXCJJKRVEVHYPM-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.89
Rot. Bonds9

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

2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111675587) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
PubChem CID111675587
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC Name2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCc1cc(C(CC)CC)no1.I
InChIInChI=1S/C20H29N5O2.HI/c1-4-15(5-2)18-12-17(27-25-18)13-22-20(21-6-3)23-14-19(26)24-16-10-8-7-9-11-16;/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyXXCJJKRVEVHYPM-UHFFFAOYSA-N
XLogP3.89
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.89
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'}

Analyze 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111675649
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-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111674749
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674812
2-[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110937849
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676329
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111676566

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide (CID 111675587) is 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccccc1)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-phenylacetamide;hydroiodide?
The InChIKey is XXCJJKRVEVHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.HI/c1-4-15(5-2)18-12-17(27-25-18)13-22-20(21-6-3)23-14-19(26)24-16-10-8-7-9-11-16;/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide?
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 3.89, 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-phenylacetamide;hydroiodide is sourced from PubChem (CID 111675587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).