1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C16H32IN5O — CID 109429208

IUPAC1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N/Cc1nc(C)c(C)o1)NCC.I
InChIInChI=1S/C16H31N5O.HI/c1-6-8-10-21(5)11-9-18-16(17-7-2)19-12-15-20-13(3)14(4)22-15;/h6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyDJFLDKPYGMTHOZ-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.70
Rot. Bonds9

About 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109429208) has the molecular formula C16H32IN5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109429208
Molecular FormulaC16H32IN5O
Molecular Weight437.37 g/mol
Exact Mass437.17
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N/Cc1nc(C)c(C)o1)NCC.I
InChIInChI=1S/C16H31N5O.HI/c1-6-8-10-21(5)11-9-18-16(17-7-2)19-12-15-20-13(3)14(4)22-15;/h6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyDJFLDKPYGMTHOZ-UHFFFAOYSA-N
XLogP2.70
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
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

1-[3-[benzyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429317
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide
CID 109430016
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109428698
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111651473
1-[2-(4-butoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432086
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431910
1-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608931
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109431470

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109429208) is 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCCCN(C)CCN/C(=N/Cc1nc(C)c(C)o1)NCC.I.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is DJFLDKPYGMTHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O.HI/c1-6-8-10-21(5)11-9-18-16(17-7-2)19-12-15-20-13(3)14(4)22-15;/h6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109429208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).