2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C17H24IN5O2 — CID 111991154

IUPAC2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1ccn(C)c1.I
InChIInChI=1S/C17H23N5O2.HI/c1-19-17(21-10-14-6-7-22(2)11-14)20-9-13-4-3-5-15(8-13)24-12-16(18)23;/h3-8,11H,9-10,12H2,1-2H3,(H2,18,23)(H2,19,20,21);1H
InChIKeySQUQPVGBSDGFCL-UHFFFAOYSA-N
MW457.32 g/mol
LogP1.37
Rot. Bonds7

About 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111991154) has the molecular formula C17H24IN5O2 and a molecular weight of 457.32 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111991154
Molecular FormulaC17H24IN5O2
Molecular Weight457.32 g/mol
Exact Mass457.10
IUPAC Name2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1ccn(C)c1.I
InChIInChI=1S/C17H23N5O2.HI/c1-19-17(21-10-14-6-7-22(2)11-14)20-9-13-4-3-5-15(8-13)24-12-16(18)23;/h3-8,11H,9-10,12H2,1-2H3,(H2,18,23)(H2,19,20,21);1H
InChIKeySQUQPVGBSDGFCL-UHFFFAOYSA-N
XLogP1.37
TPSA93.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
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-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991155
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769082
2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111767423
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111991154) is 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1ccn(C)c1.I.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is SQUQPVGBSDGFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.HI/c1-19-17(21-10-14-6-7-22(2)11-14)20-9-13-4-3-5-15(8-13)24-12-16(18)23;/h3-8,11H,9-10,12H2,1-2H3,(H2,18,23)(H2,19,20,21);1H.
What are the key properties of 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 457.32 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111991154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).