N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H28ClIN4O2 — CID 111167090

IUPACN-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18;/h4-9,14H,10-13,15H2,1-3H3,(H,23,24);1H
InChIKeyRSYJXNUNPSKWGV-UHFFFAOYSA-N
MW530.84 g/mol
LogP3.86
Rot. Bonds4

About N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111167090) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111167090
Molecular FormulaC21H28ClIN4O2
Molecular Weight530.84 g/mol
Exact Mass530.09
IUPAC NameN-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18;/h4-9,14H,10-13,15H2,1-3H3,(H,23,24);1H
InChIKeyRSYJXNUNPSKWGV-UHFFFAOYSA-N
XLogP3.86
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[2-(4-bromophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166669
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 113213456
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
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166410
N-[2-(2,6-dichlorophenyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167209
4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130496
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111983851
4-(furan-2-carbonyl)-N-[(1-hydroxycyclohexyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119130378

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111167090) is N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)(C)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is RSYJXNUNPSKWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18;/h4-9,14H,10-13,15H2,1-3H3,(H,23,24);1H.
What are the key properties of N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).