4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C26H37IN6 — CID 109414893

IUPAC4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N\C)N3CCC(=Cc4ccccc4)CC3)cn2)CC1.I
InChIInChI=1S/C26H36N6.HI/c1-3-30-15-17-31(18-16-30)25-10-9-24(20-28-25)21-29-26(27-2)32-13-11-23(12-14-32)19-22-7-5-4-6-8-22;/h4-10,19-20H,3,11-18,21H2,1-2H3,(H,27,29);1H
InChIKeyZRHRPNFMFULSLX-UHFFFAOYSA-N
MW560.53 g/mol
LogP4.10
Rot. Bonds5

About 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109414893) has the molecular formula C26H37IN6 and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109414893
Molecular FormulaC26H37IN6
Molecular Weight560.53 g/mol
Exact Mass560.21
IUPAC Name4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N\C)N3CCC(=Cc4ccccc4)CC3)cn2)CC1.I
InChIInChI=1S/C26H36N6.HI/c1-3-30-15-17-31(18-16-30)25-10-9-24(20-28-25)21-29-26(27-2)32-13-11-23(12-14-32)19-22-7-5-4-6-8-22;/h4-10,19-20H,3,11-18,21H2,1-2H3,(H,27,29);1H
InChIKeyZRHRPNFMFULSLX-UHFFFAOYSA-N
XLogP4.10
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 54.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220847
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724330
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154644
4-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958709
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 109415152
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000568
4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414663
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720
4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111177690

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 109414893) is 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCN1CCN(c2ccc(CN/C(=N\C)N3CCC(=Cc4ccccc4)CC3)cn2)CC1.I.
What is the InChIKey of 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZRHRPNFMFULSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6.HI/c1-3-30-15-17-31(18-16-30)25-10-9-24(20-28-25)21-29-26(27-2)32-13-11-23(12-14-32)19-22-7-5-4-6-8-22;/h4-10,19-20H,3,11-18,21H2,1-2H3,(H,27,29);1H.
What are the key properties of 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 560.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).