N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide

C19H26F2N6O — CID 111290425

IUPACN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C19H26F2N6O/c1-3-22-19(24-14-17-23-7-8-27(17)18(20)21)26-11-9-25(10-12-26)15-5-4-6-16(13-15)28-2/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,22,24)
InChIKeyGUPVRNIEZDYSML-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.57
Rot. Bonds6

About N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111290425) has the molecular formula C19H26F2N6O and a molecular weight of 392.45 g/mol. Its IUPAC name is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111290425
Molecular FormulaC19H26F2N6O
Molecular Weight392.45 g/mol
Exact Mass392.21
IUPAC NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C19H26F2N6O/c1-3-22-19(24-14-17-23-7-8-27(17)18(20)21)26-11-9-25(10-12-26)15-5-4-6-16(13-15)28-2/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,22,24)
InChIKeyGUPVRNIEZDYSML-UHFFFAOYSA-N
XLogP2.57
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.57
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'}

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Related Compounds

N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111290549
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253029
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269059
N-ethyl-4-(3-methoxyphenyl)-N'-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide
CID 111290349
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111291029
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111290180
N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290858
N'-[2-cyclopropyl-2-(dimethylamino)ethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290149
N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111290442

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide (CID 111290425) is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1nccn1C(F)F)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is GUPVRNIEZDYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N6O/c1-3-22-19(24-14-17-23-7-8-27(17)18(20)21)26-11-9-25(10-12-26)15-5-4-6-16(13-15)28-2/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,22,24).
What are the key properties of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 392.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111290425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).