2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H32IN5O3 — CID 111586668

IUPAC2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H31N5O3.HI/c1-6-24-9-7-8-18-17(20-12-16(23)22(4)5)19-11-14-10-15(13(2)3)21-25-14;/h10,13H,6-9,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyPZRHSASFYKOZJU-UHFFFAOYSA-N
MW481.38 g/mol
LogP1.97
Rot. Bonds10

About 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111586668) has the molecular formula C17H32IN5O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111586668
Molecular FormulaC17H32IN5O3
Molecular Weight481.38 g/mol
Exact Mass481.15
IUPAC Name2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H31N5O3.HI/c1-6-24-9-7-8-18-17(20-12-16(23)22(4)5)19-11-14-10-15(13(2)3)21-25-14;/h10,13H,6-9,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyPZRHSASFYKOZJU-UHFFFAOYSA-N
XLogP1.97
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111585740
2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110047862
2-[[(3-ethoxypropylamino)-(furan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110938503
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111517395
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111517396
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
1-(3-butoxypropyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584541
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111586668) is 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PZRHSASFYKOZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3.HI/c1-6-24-9-7-8-18-17(20-12-16(23)22(4)5)19-11-14-10-15(13(2)3)21-25-14;/h10,13H,6-9,11-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111586668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).