2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

C16H28IN5O — CID 111579904

IUPAC2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C16H27N5O.HI/c1-13(2)7-4-5-10-19-16(17-3)20-12-15(22)21-14-8-6-9-18-11-14;/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3,(H,21,22)(H2,17,19,20);1H
InChIKeySQYPVINYQBWIEP-UHFFFAOYSA-N
MW433.34 g/mol
LogP2.63
Rot. Bonds8

About 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111579904) has the molecular formula C16H28IN5O and a molecular weight of 433.34 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111579904
Molecular FormulaC16H28IN5O
Molecular Weight433.34 g/mol
Exact Mass433.13
IUPAC Name2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C16H27N5O.HI/c1-13(2)7-4-5-10-19-16(17-3)20-12-15(22)21-14-8-6-9-18-11-14;/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3,(H,21,22)(H2,17,19,20);1H
InChIKeySQYPVINYQBWIEP-UHFFFAOYSA-N
XLogP2.63
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111173837
2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111942475
2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111608771
2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111311367
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111659260
2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111214680
2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 110969344
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 110996258
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111957367

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111579904) is 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is C/N=C(\NCCCCC(C)C)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is SQYPVINYQBWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.HI/c1-13(2)7-4-5-10-19-16(17-3)20-12-15(22)21-14-8-6-9-18-11-14;/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3,(H,21,22)(H2,17,19,20);1H.
What are the key properties of 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 433.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111579904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).