2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide

C17H27IN4O2 — CID 111546610

IUPAC2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCCCC1.I
InChIInChI=1S/C17H26N4O2.HI/c1-19-17(21-14-7-3-2-4-8-14)20-11-13-6-5-9-15(10-13)23-12-16(18)22;/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyJDFIFXVUDJRCGZ-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.17
Rot. Bonds6

About 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111546610) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111546610
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC Name2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCCCC1.I
InChIInChI=1S/C17H26N4O2.HI/c1-19-17(21-14-7-3-2-4-8-14)20-11-13-6-5-9-15(10-13)23-12-16(18)22;/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyJDFIFXVUDJRCGZ-UHFFFAOYSA-N
XLogP2.17
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985318
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920
2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992788
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985319
2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995022
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111996440
2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991106
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995676

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide (CID 111546610) is 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCCCC1.I.
What is the InChIKey of 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is JDFIFXVUDJRCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-19-17(21-14-7-3-2-4-8-14)20-11-13-6-5-9-15(10-13)23-12-16(18)22;/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H2,18,22)(H2,19,20,21);1H.
What are the key properties of 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111546610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).