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

C19H28IN5O2 — CID 111594547

IUPAC2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H27N5O2.HI/c1-5-20-18(22-12-16(25)24-14-9-7-6-8-10-14)23-13-17-21-11-15(26-17)19(2,3)4;/h6-11H,5,12-13H2,1-4H3,(H,24,25)(H2,20,22,23);1H
InChIKeyPJDWSZVWXZGZFI-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.28
Rot. Bonds6

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

2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111594547) has the molecular formula C19H28IN5O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
PubChem CID111594547
Molecular FormulaC19H28IN5O2
Molecular Weight485.37 g/mol
Exact Mass485.13
IUPAC Name2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H27N5O2.HI/c1-5-20-18(22-12-16(25)24-14-9-7-6-8-10-14)23-13-17-21-11-15(26-17)19(2,3)4;/h6-11H,5,12-13H2,1-4H3,(H,24,25)(H2,20,22,23);1H
InChIKeyPJDWSZVWXZGZFI-UHFFFAOYSA-N
XLogP3.28
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.28
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-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111595547
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111595383
N-[4-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111593823
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine
CID 111595083
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111977848
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
2-[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110937849
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111593429

Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide (CID 111594547) is 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccccc1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is PJDWSZVWXZGZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.HI/c1-5-20-18(22-12-16(25)24-14-9-7-6-8-10-14)23-13-17-21-11-15(26-17)19(2,3)4;/h6-11H,5,12-13H2,1-4H3,(H,24,25)(H2,20,22,23);1H.
What are the key properties of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111594547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).