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

C23H32IN5O2 — CID 111992838

IUPAC2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCCN(Cc2ccccc2)C1.I
InChIInChI=1S/C23H31N5O2.HI/c1-25-23(26-14-19-9-5-11-21(13-19)30-17-22(24)29)27-20-10-6-12-28(16-20)15-18-7-3-2-4-8-18;/h2-5,7-9,11,13,20H,6,10,12,14-17H2,1H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyJCTOYMYLIPTXQV-UHFFFAOYSA-N
MW537.45 g/mol
LogP2.50
Rot. Bonds8

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

2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111992838) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111992838
Molecular FormulaC23H32IN5O2
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC Name2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCCN(Cc2ccccc2)C1.I
InChIInChI=1S/C23H31N5O2.HI/c1-25-23(26-14-19-9-5-11-21(13-19)30-17-22(24)29)27-20-10-6-12-28(16-20)15-18-7-3-2-4-8-18;/h2-5,7-9,11,13,20H,6,10,12,14-17H2,1H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyJCTOYMYLIPTXQV-UHFFFAOYSA-N
XLogP2.50
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 52.50
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-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111546610
2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769082
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
2-[3-[[[N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995676
2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995022
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992788
1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111996440
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985318
N,N-dimethyl-2-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111909610
2-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992470

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111992838) is 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCCN(Cc2ccccc2)C1.I.
What is the InChIKey of 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is JCTOYMYLIPTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-25-23(26-14-19-9-5-11-21(13-19)30-17-22(24)29)27-20-10-6-12-28(16-20)15-18-7-3-2-4-8-18;/h2-5,7-9,11,13,20H,6,10,12,14-17H2,1H3,(H2,24,29)(H2,25,26,27);1H.
What are the key properties of 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111992838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).