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

C22H29FIN5O2 — CID 111148906

IUPACN-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C22H28FN5O2.HI/c1-17(29)26-18-6-5-7-19(16-18)30-15-10-25-22(24-2)28-13-11-27(12-14-28)21-9-4-3-8-20(21)23;/h3-9,16H,10-15H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyYZCSOAGUFFYBFY-UHFFFAOYSA-N
MW541.41 g/mol
LogP3.18
Rot. Bonds6

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

N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111148906) has the molecular formula C22H29FIN5O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111148906
Molecular FormulaC22H29FIN5O2
Molecular Weight541.41 g/mol
Exact Mass541.14
IUPAC NameN-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C22H28FN5O2.HI/c1-17(29)26-18-6-5-7-19(16-18)30-15-10-25-22(24-2)28-13-11-27(12-14-28)21-9-4-3-8-20(21)23;/h3-9,16H,10-15H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyYZCSOAGUFFYBFY-UHFFFAOYSA-N
XLogP3.18
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 53.18
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-(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-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110960386
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111148742
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148653
N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111148365
N-[3-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111526970
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
CID 111727035
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111148906) is N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is YZCSOAGUFFYBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2.HI/c1-17(29)26-18-6-5-7-19(16-18)30-15-10-25-22(24-2)28-13-11-27(12-14-28)21-9-4-3-8-20(21)23;/h3-9,16H,10-15H2,1-2H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 541.41 g/mol, XLogP of 3.18, 6 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-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111148906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).