N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C24H35IN6 — CID 111723498

IUPACN-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(c2cc(CN/C(=N\C)N3CCC(c4ccccc4)C3)ccn2)CC1.I
InChIInChI=1S/C24H34N6.HI/c1-3-28-13-15-29(16-14-28)23-17-20(9-11-26-23)18-27-24(25-2)30-12-10-22(19-30)21-7-5-4-6-8-21;/h4-9,11,17,22H,3,10,12-16,18-19H2,1-2H3,(H,25,27);1H
InChIKeyRJHNPMOLSGPGJC-UHFFFAOYSA-N
MW534.49 g/mol
LogP3.41
Rot. Bonds5

About N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723498) has the molecular formula C24H35IN6 and a molecular weight of 534.49 g/mol. Its IUPAC name is N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723498
Molecular FormulaC24H35IN6
Molecular Weight534.49 g/mol
Exact Mass534.20
IUPAC NameN-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(c2cc(CN/C(=N\C)N3CCC(c4ccccc4)C3)ccn2)CC1.I
InChIInChI=1S/C24H34N6.HI/c1-3-28-13-15-29(16-14-28)23-17-20(9-11-26-23)18-27-24(25-2)30-12-10-22(19-30)21-7-5-4-6-8-21;/h4-9,11,17,22H,3,10,12-16,18-19H2,1-2H3,(H,25,27);1H
InChIKeyRJHNPMOLSGPGJC-UHFFFAOYSA-N
XLogP3.41
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.41
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

3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725033
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724330
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722748
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997396
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855699
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145130

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723498) is N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN1CCN(c2cc(CN/C(=N\C)N3CCC(c4ccccc4)C3)ccn2)CC1.I.
What is the InChIKey of N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RJHNPMOLSGPGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6.HI/c1-3-28-13-15-29(16-14-28)23-17-20(9-11-26-23)18-27-24(25-2)30-12-10-22(19-30)21-7-5-4-6-8-21;/h4-9,11,17,22H,3,10,12-16,18-19H2,1-2H3,(H,25,27);1H.
What are the key properties of N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 534.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).