methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide

C16H25IN4O4 — CID 111167646

IUPACmethyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C16H24N4O4.HI/c1-12(15(22)23-3)11-18-16(17-2)20-8-6-19(7-9-20)14(21)13-5-4-10-24-13;/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,18);1H
InChIKeySTHDEENLRPFJLD-UHFFFAOYSA-N
MW464.30 g/mol
LogP1.04
Rot. Bonds4

About methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111167646) has the molecular formula C16H25IN4O4 and a molecular weight of 464.30 g/mol. Its IUPAC name is methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID111167646
Molecular FormulaC16H25IN4O4
Molecular Weight464.30 g/mol
Exact Mass464.09
IUPAC Namemethyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C16H24N4O4.HI/c1-12(15(22)23-3)11-18-16(17-2)20-8-6-19(7-9-20)14(21)13-5-4-10-24-13;/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,18);1H
InChIKeySTHDEENLRPFJLD-UHFFFAOYSA-N
XLogP1.04
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-[2-(2,6-dichlorophenyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167209
4-(furan-2-carbonyl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168066
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
4-(furan-2-carbonyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167067
N-(2-cyclohexyl-2-hydroxyethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119130501
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167001
4-(furan-2-carbonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168767
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111167646) is methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is STHDEENLRPFJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.HI/c1-12(15(22)23-3)11-18-16(17-2)20-8-6-19(7-9-20)14(21)13-5-4-10-24-13;/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 464.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111167646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).