4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C26H40IN7 — CID 110959548

IUPAC4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C26H39N7.HI/c1-3-27-26(33-18-14-31(15-19-33)22-23-8-6-5-7-9-23)29-21-24-10-11-25(28-20-24)32-16-12-30(4-2)13-17-32;/h5-11,20H,3-4,12-19,21-22H2,1-2H3,(H,27,29);1H
InChIKeyAULKEYNNXVLHGT-UHFFFAOYSA-N
MW577.56 g/mol
LogP3.12
Rot. Bonds7

About 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959548) has the molecular formula C26H40IN7 and a molecular weight of 577.56 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110959548
Molecular FormulaC26H40IN7
Molecular Weight577.56 g/mol
Exact Mass577.24
IUPAC Name4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C26H39N7.HI/c1-3-27-26(33-18-14-31(15-19-33)22-23-8-6-5-7-9-23)29-21-24-10-11-25(28-20-24)32-16-12-30(4-2)13-17-32;/h5-11,20H,3-4,12-19,21-22H2,1-2H3,(H,27,29);1H
InChIKeyAULKEYNNXVLHGT-UHFFFAOYSA-N
XLogP3.12
TPSA50.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 53.12
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'}

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Related Compounds

N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960785
N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960640
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148180
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947999
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586
N-ethyl-4-(2-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111133857
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110979966

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 110959548) is 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AULKEYNNXVLHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7.HI/c1-3-27-26(33-18-14-31(15-19-33)22-23-8-6-5-7-9-23)29-21-24-10-11-25(28-20-24)32-16-12-30(4-2)13-17-32;/h5-11,20H,3-4,12-19,21-22H2,1-2H3,(H,27,29);1H.
What are the key properties of 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).