2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H28IN5O2 — CID 111751678

IUPAC2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1noc(C)c1C/N=C(/NCCc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H27N5O2.HI/c1-14-17(15(2)26-23-14)12-21-19(22-13-18(25)24(3)4)20-11-10-16-8-6-5-7-9-16;/h5-9H,10-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyZNTUVNGHLUETBO-UHFFFAOYSA-N
MW485.37 g/mol
LogP2.28
Rot. Bonds7

About 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111751678) has the molecular formula C19H28IN5O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111751678
Molecular FormulaC19H28IN5O2
Molecular Weight485.37 g/mol
Exact Mass485.13
IUPAC Name2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1noc(C)c1C/N=C(/NCCc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H27N5O2.HI/c1-14-17(15(2)26-23-14)12-21-19(22-13-18(25)24(3)4)20-11-10-16-8-6-5-7-9-16;/h5-9H,10-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyZNTUVNGHLUETBO-UHFFFAOYSA-N
XLogP2.28
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 52.28
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

2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364667
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036492
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366158
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036210
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 110047054
2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111796884
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044924
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037057

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111751678) is 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1noc(C)c1C/N=C(/NCCc1ccccc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZNTUVNGHLUETBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.HI/c1-14-17(15(2)26-23-14)12-21-19(22-13-18(25)24(3)4)20-11-10-16-8-6-5-7-9-16;/h5-9H,10-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111751678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).