N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C15H28IN5O2 — CID 111928557

IUPACN-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCNC(=O)C(C)C.I
InChIInChI=1S/C15H27N5O2.HI/c1-6-16-15(18-8-7-17-14(21)10(2)3)19-9-13-20-11(4)12(5)22-13;/h10H,6-9H2,1-5H3,(H,17,21)(H2,16,18,19);1H
InChIKeyWTYTYEYRZXKJHM-UHFFFAOYSA-N
MW437.33 g/mol
LogP1.74
Rot. Bonds7

About N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111928557) has the molecular formula C15H28IN5O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111928557
Molecular FormulaC15H28IN5O2
Molecular Weight437.33 g/mol
Exact Mass437.13
IUPAC NameN-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCNC(=O)C(C)C.I
InChIInChI=1S/C15H27N5O2.HI/c1-6-16-15(18-8-7-17-14(21)10(2)3)19-9-13-20-11(4)12(5)22-13;/h10H,6-9H2,1-5H3,(H,17,21)(H2,16,18,19);1H
InChIKeyWTYTYEYRZXKJHM-UHFFFAOYSA-N
XLogP1.74
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 51.74
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

3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109428698
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
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-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109431470
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718218
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
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429208
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360
ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 109428693
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine
CID 109429295
1-[2-(azepan-1-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430029

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111928557) is N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is WTYTYEYRZXKJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2.HI/c1-6-16-15(18-8-7-17-14(21)10(2)3)19-9-13-20-11(4)12(5)22-13;/h10H,6-9H2,1-5H3,(H,17,21)(H2,16,18,19);1H.
What are the key properties of N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 437.33 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111928557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).