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

C20H29F2IN4O4 — CID 111301126

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H28F2N4O4.HI/c1-23-20(24-13-14-5-6-15(28-2)17(12-14)30-19(21)22)26-9-7-25(8-10-26)18(27)16-4-3-11-29-16;/h5-6,12,16,19H,3-4,7-11,13H2,1-2H3,(H,23,24);1H
InChIKeyHZTHBYFFZHBACH-UHFFFAOYSA-N
MW554.38 g/mol
LogP2.31
Rot. Bonds6

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

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301126) has the molecular formula C20H29F2IN4O4 and a molecular weight of 554.38 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111301126
Molecular FormulaC20H29F2IN4O4
Molecular Weight554.38 g/mol
Exact Mass554.12
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H28F2N4O4.HI/c1-23-20(24-13-14-5-6-15(28-2)17(12-14)30-19(21)22)26-9-7-25(8-10-26)18(27)16-4-3-11-29-16;/h5-6,12,16,19H,3-4,7-11,13H2,1-2H3,(H,23,24);1H
InChIKeyHZTHBYFFZHBACH-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.38
LogP ≤ 52.31
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
CID 111301127
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301856
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449795
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301181
ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993108
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301616

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301126) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HZTHBYFFZHBACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O4.HI/c1-23-20(24-13-14-5-6-15(28-2)17(12-14)30-19(21)22)26-9-7-25(8-10-26)18(27)16-4-3-11-29-16;/h5-6,12,16,19H,3-4,7-11,13H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 554.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).