N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

C21H28IN5O4 — CID 111166344

IUPACN-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H27N5O4.HI/c1-22-21(24-10-9-23-19(27)16-5-7-17(29-2)8-6-16)26-13-11-25(12-14-26)20(28)18-4-3-15-30-18;/h3-8,15H,9-14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyJLJIHXVYDBASOI-UHFFFAOYSA-N
MW541.39 g/mol
LogP1.67
Rot. Bonds6

About N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111166344) has the molecular formula C21H28IN5O4 and a molecular weight of 541.39 g/mol. Its IUPAC name is N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
PubChem CID111166344
Molecular FormulaC21H28IN5O4
Molecular Weight541.39 g/mol
Exact Mass541.12
IUPAC NameN-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H27N5O4.HI/c1-22-21(24-10-9-23-19(27)16-5-7-17(29-2)8-6-16)26-13-11-25(12-14-26)20(28)18-4-3-15-30-18;/h3-8,15H,9-14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyJLJIHXVYDBASOI-UHFFFAOYSA-N
XLogP1.67
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111167107
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111168079
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095
4-(furan-2-carbonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168767
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111168505
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-4-methoxybenzamide
CID 17468809

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111166344) is N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The InChIKey is JLJIHXVYDBASOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4.HI/c1-22-21(24-10-9-23-19(27)16-5-7-17(29-2)8-6-16)26-13-11-25(12-14-26)20(28)18-4-3-15-30-18;/h3-8,15H,9-14H2,1-2H3,(H,22,24)(H,23,27);1H.
What are the key properties of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 541.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111166344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).