N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C24H31FIN5O2 — CID 111498835

IUPACN'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCN(Cc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C24H30FN5O2.HI/c1-4-27-24(28-16-20-13-18(15-26)5-7-21(20)25)30-11-9-29(10-12-30)17-19-6-8-22(31-2)23(14-19)32-3;/h5-8,13-14H,4,9-12,16-17H2,1-3H3,(H,27,28);1H
InChIKeyVJBYUSMBPOSROY-UHFFFAOYSA-N
MW567.45 g/mol
LogP3.62
Rot. Bonds7

About N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111498835) has the molecular formula C24H31FIN5O2 and a molecular weight of 567.45 g/mol. Its IUPAC name is N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111498835
Molecular FormulaC24H31FIN5O2
Molecular Weight567.45 g/mol
Exact Mass567.15
IUPAC NameN'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCN(Cc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C24H30FN5O2.HI/c1-4-27-24(28-16-20-13-18(15-26)5-7-21(20)25)30-11-9-29(10-12-30)17-19-6-8-22(31-2)23(14-19)32-3;/h5-8,13-14H,4,9-12,16-17H2,1-3H3,(H,27,28);1H
InChIKeyVJBYUSMBPOSROY-UHFFFAOYSA-N
XLogP3.62
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.45
LogP ≤ 53.62
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'}

Analyze N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111498253
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
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-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
4-benzyl-N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959514
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367474
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
CID 111993239
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997934
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 111498835) is N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)N1CCN(Cc2ccc(OC)c(OC)c2)CC1.I.
What is the InChIKey of N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VJBYUSMBPOSROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2.HI/c1-4-27-24(28-16-20-13-18(15-26)5-7-21(20)25)30-11-9-29(10-12-30)17-19-6-8-22(31-2)23(14-19)32-3;/h5-8,13-14H,4,9-12,16-17H2,1-3H3,(H,27,28);1H.
What are the key properties of N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111498835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).