4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide

C18H26F2N4O3 — CID 111493650

IUPAC4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H26F2N4O3/c1-4-21-18(24-9-7-23(8-10-24)13(2)25)22-12-14-5-6-15(26-3)11-16(14)27-17(19)20/h5-6,11,17H,4,7-10,12H2,1-3H3,(H,21,22)
InChIKeyQSRRSXBYKTYEFA-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.93
Rot. Bonds6

About 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111493650) has the molecular formula C18H26F2N4O3 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID111493650
Molecular FormulaC18H26F2N4O3
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Name4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H26F2N4O3/c1-4-21-18(24-9-7-23(8-10-24)13(2)25)22-12-14-5-6-15(26-3)11-16(14)27-17(19)20/h5-6,11,17H,4,7-10,12H2,1-3H3,(H,21,22)
InChIKeyQSRRSXBYKTYEFA-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 110963353
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738508
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219736
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111501475
4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111547008
(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550700
4-acetyl-N-ethyl-N'-[2-(4-methoxyphenyl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963025

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide (CID 111493650) is 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OC)cc1OC(F)F)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is QSRRSXBYKTYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O3/c1-4-21-18(24-9-7-23(8-10-24)13(2)25)22-12-14-5-6-15(26-3)11-16(14)27-17(19)20/h5-6,11,17H,4,7-10,12H2,1-3H3,(H,21,22).
What are the key properties of 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 384.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111493650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).