2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C16H28IN5O2 — CID 111365528

IUPAC2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H27N5O2.HI/c1-6-17-16(20-11-15(22)21(4)5)19-10-13-7-8-14(18-9-13)23-12(2)3;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,19,20);1H
InChIKeyZAMRAAXDDPMJGC-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.63
Rot. Bonds7

About 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365528) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365528
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC Name2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H27N5O2.HI/c1-6-17-16(20-11-15(22)21(4)5)19-10-13-7-8-14(18-9-13)23-12(2)3;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,19,20);1H
InChIKeyZAMRAAXDDPMJGC-UHFFFAOYSA-N
XLogP1.63
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.63
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-ethyl-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035197
N,N-dimethyl-2-[[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110036194
2-[[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365171
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365198
1-cyclopropyl-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 110988306
1-ethyl-3-(2-methylcyclopropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111961038
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111716088
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109411080
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364187
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365528) is 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZAMRAAXDDPMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-6-17-16(20-11-15(22)21(4)5)19-10-13-7-8-14(18-9-13)23-12(2)3;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,19,20);1H.
What are the key properties of 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).