N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H31F2IN4O4 — CID 111301856

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)N2CCN(C(=O)C3CCCO3)CC2)ccc1OC(F)F.I
InChIInChI=1S/C21H30F2N4O4.HI/c1-3-29-18-13-15(6-7-16(18)31-20(22)23)14-25-21(24-2)27-10-8-26(9-11-27)19(28)17-5-4-12-30-17;/h6-7,13,17,20H,3-5,8-12,14H2,1-2H3,(H,24,25);1H
InChIKeyQWUCONLRHVTRHL-UHFFFAOYSA-N
MW568.40 g/mol
LogP2.70
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301856) has the molecular formula C21H31F2IN4O4 and a molecular weight of 568.40 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111301856
Molecular FormulaC21H31F2IN4O4
Molecular Weight568.40 g/mol
Exact Mass568.14
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)N2CCN(C(=O)C3CCCO3)CC2)ccc1OC(F)F.I
InChIInChI=1S/C21H30F2N4O4.HI/c1-3-29-18-13-15(6-7-16(18)31-20(22)23)14-25-21(24-2)27-10-8-26(9-11-27)19(28)17-5-4-12-30-17;/h6-7,13,17,20H,3-5,8-12,14H2,1-2H3,(H,24,25);1H
InChIKeyQWUCONLRHVTRHL-UHFFFAOYSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.40
LogP ≤ 52.70
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

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301126
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301127
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301616
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206808
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184624
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301181

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301856) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCOc1cc(CN/C(=N/C)N2CCN(C(=O)C3CCCO3)CC2)ccc1OC(F)F.I.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QWUCONLRHVTRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O4.HI/c1-3-29-18-13-15(6-7-16(18)31-20(22)23)14-25-21(24-2)27-10-8-26(9-11-27)19(28)17-5-4-12-30-17;/h6-7,13,17,20H,3-5,8-12,14H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 568.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).