2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C17H32IN5O2 — CID 111675459

IUPAC2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N/C)NCCNC(=O)C(C)C)on1.I
InChIInChI=1S/C17H31N5O2.HI/c1-6-13(7-2)15-10-14(24-22-15)11-21-17(18-5)20-9-8-19-16(23)12(3)4;/h10,12-13H,6-9,11H2,1-5H3,(H,19,23)(H2,18,20,21);1H
InChIKeyXUEYJHZQZRLTBQ-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.63
Rot. Bonds9

About 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111675459) has the molecular formula C17H32IN5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111675459
Molecular FormulaC17H32IN5O2
Molecular Weight465.38 g/mol
Exact Mass465.16
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N/C)NCCNC(=O)C(C)C)on1.I
InChIInChI=1S/C17H31N5O2.HI/c1-6-13(7-2)15-10-14(24-22-15)11-21-17(18-5)20-9-8-19-16(23)12(3)4;/h10,12-13H,6-9,11H2,1-5H3,(H,19,23)(H2,18,20,21);1H
InChIKeyXUEYJHZQZRLTBQ-UHFFFAOYSA-N
XLogP2.63
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.63
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-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111676454
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675400
1-(3,3-dimethylbutyl)-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675950
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675519
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676175
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674869
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675225
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674661
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111674975
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676420
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674870

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111675459) is 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is CCC(CC)c1cc(CN/C(=N/C)NCCNC(=O)C(C)C)on1.I.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is XUEYJHZQZRLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2.HI/c1-6-13(7-2)15-10-14(24-22-15)11-21-17(18-5)20-9-8-19-16(23)12(3)4;/h10,12-13H,6-9,11H2,1-5H3,(H,19,23)(H2,18,20,21);1H.
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111675459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).