N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C18H25Cl2IN4O2 — CID 111300426

IUPACN-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1Cl)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C18H24Cl2N4O2.HI/c1-21-18(22-12-13-4-5-14(19)11-15(13)20)24-8-6-23(7-9-24)17(25)16-3-2-10-26-16;/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,21,22);1H
InChIKeyHFOFRLSCQLZUPY-UHFFFAOYSA-N
MW527.23 g/mol
LogP3.01
Rot. Bonds3

About N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300426) has the molecular formula C18H25Cl2IN4O2 and a molecular weight of 527.23 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300426
Molecular FormulaC18H25Cl2IN4O2
Molecular Weight527.23 g/mol
Exact Mass526.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1Cl)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C18H24Cl2N4O2.HI/c1-21-18(22-12-13-4-5-14(19)11-15(13)20)24-8-6-23(7-9-24)17(25)16-3-2-10-26-16;/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,21,22);1H
InChIKeyHFOFRLSCQLZUPY-UHFFFAOYSA-N
XLogP3.01
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.23
LogP ≤ 53.01
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-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302298
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302312
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131940
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131911
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300426) is N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1Cl)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HFOFRLSCQLZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4O2.HI/c1-21-18(22-12-13-4-5-14(19)11-15(13)20)24-8-6-23(7-9-24)17(25)16-3-2-10-26-16;/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,21,22);1H.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.23 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).