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

C23H32IN5O3 — CID 111242408

IUPACN-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H31N5O3.HI/c1-18(29)26-19-5-4-6-22(17-19)31-16-11-25-23(24-2)28-14-12-27(13-15-28)20-7-9-21(30-3)10-8-20;/h4-10,17H,11-16H2,1-3H3,(H,24,25)(H,26,29);1H
InChIKeyWYSXXJOJGIKVIP-UHFFFAOYSA-N
MW553.45 g/mol
LogP3.05
Rot. Bonds7

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

N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111242408) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111242408
Molecular FormulaC23H32IN5O3
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC NameN-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H31N5O3.HI/c1-18(29)26-19-5-4-6-22(17-19)31-16-11-25-23(24-2)28-14-12-27(13-15-28)20-7-9-21(30-3)10-8-20;/h4-10,17H,11-16H2,1-3H3,(H,24,25)(H,26,29);1H
InChIKeyWYSXXJOJGIKVIP-UHFFFAOYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111148906
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
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-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
CID 111727035
N-(3-acetamidophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902805
N-[3-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111526970
N-[2-(2-butoxyethoxy)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111499422
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
N-[4-(2-methoxyethoxy)butyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242357

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111242408) is N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is WYSXXJOJGIKVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.HI/c1-18(29)26-19-5-4-6-22(17-19)31-16-11-25-23(24-2)28-14-12-27(13-15-28)20-7-9-21(30-3)10-8-20;/h4-10,17H,11-16H2,1-3H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111242408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).