N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C23H32IN5O2 — CID 110960386

IUPACN-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H31N5O2.HI/c1-19(29)26-21-9-6-10-22(17-21)30-16-11-25-23(24-2)28-14-12-27(13-15-28)18-20-7-4-3-5-8-20;/h3-10,17H,11-16,18H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyFDLZCHHIIMVEMA-UHFFFAOYSA-N
MW537.45 g/mol
LogP3.04
Rot. Bonds7

About N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 110960386) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID110960386
Molecular FormulaC23H32IN5O2
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC NameN-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H31N5O2.HI/c1-19(29)26-21-9-6-10-22(17-21)30-16-11-25-23(24-2)28-14-12-27(13-15-28)18-20-7-4-3-5-8-20;/h3-10,17H,11-16,18H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyFDLZCHHIIMVEMA-UHFFFAOYSA-N
XLogP3.04
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111148906
N-[3-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111290334
N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111242408
N-[3-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111526970
N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110959732
N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111411776
4-benzyl-N'-methyl-N-(2-pyridin-3-yloxyethyl)piperazine-1-carboximidamide
CID 111546797
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
4-benzyl-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110960562
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
CID 111727035
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 110960386) is N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is FDLZCHHIIMVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-19(29)26-21-9-6-10-22(17-21)30-16-11-25-23(24-2)28-14-12-27(13-15-28)18-20-7-4-3-5-8-20;/h3-10,17H,11-16,18H2,1-2H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110960386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).