N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide

C22H26FN5O — CID 111498253

IUPACN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H26FN5O/c1-3-25-22(26-16-18-14-17(15-24)8-9-19(18)23)28-12-10-27(11-13-28)20-6-4-5-7-21(20)29-2/h4-9,14H,3,10-13,16H2,1-2H3,(H,25,26)
InChIKeyKGQRCHDRIHBSGP-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.99
Rot. Bonds5

About N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111498253) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111498253
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H26FN5O/c1-3-25-22(26-16-18-14-17(15-24)8-9-19(18)23)28-12-10-27(11-13-28)20-6-4-5-7-21(20)29-2/h4-9,14H,3,10-13,16H2,1-2H3,(H,25,26)
InChIKeyKGQRCHDRIHBSGP-UHFFFAOYSA-N
XLogP2.99
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.99
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

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111498835
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111133563
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185014
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111133503
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide (CID 111498253) is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cc(C#N)ccc1F)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is KGQRCHDRIHBSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-3-25-22(26-16-18-14-17(15-24)8-9-19(18)23)28-12-10-27(11-13-28)20-6-4-5-7-21(20)29-2/h4-9,14H,3,10-13,16H2,1-2H3,(H,25,26).
What are the key properties of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 395.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111498253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).