3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

C25H36N6 — CID 111725033

IUPAC3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESCCN1CCN(c2cc(CN/C(=N/C)N3CCC(Cc4ccccc4)C3)ccn2)CC1
InChIInChI=1S/C25H36N6/c1-3-29-13-15-30(16-14-29)24-18-22(9-11-27-24)19-28-25(26-2)31-12-10-23(20-31)17-21-7-5-4-6-8-21/h4-9,11,18,23H,3,10,12-17,19-20H2,1-2H3,(H,26,28)
InChIKeyKJRWFPKVEKUOHG-UHFFFAOYSA-N
MW420.61 g/mol
LogP2.86
Rot. Bonds6

About 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111725033) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111725033
Molecular FormulaC25H36N6
Molecular Weight420.61 g/mol
Exact Mass420.30
IUPAC Name3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESCCN1CCN(c2cc(CN/C(=N/C)N3CCC(Cc4ccccc4)C3)ccn2)CC1
InChIInChI=1S/C25H36N6/c1-3-29-13-15-30(16-14-29)24-18-22(9-11-27-24)19-28-25(26-2)31-12-10-23(20-31)17-21-7-5-4-6-8-21/h4-9,11,18,23H,3,10,12-17,19-20H2,1-2H3,(H,26,28)
InChIKeyKJRWFPKVEKUOHG-UHFFFAOYSA-N
XLogP2.86
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 52.86
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-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723498
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724330
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997396
N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735766
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
3-benzyl-N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111724887
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111725033) is 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is CCN1CCN(c2cc(CN/C(=N/C)N3CCC(Cc4ccccc4)C3)ccn2)CC1.
What is the InChIKey of 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is KJRWFPKVEKUOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6/c1-3-29-13-15-30(16-14-29)24-18-22(9-11-27-24)19-28-25(26-2)31-12-10-23(20-31)17-21-7-5-4-6-8-21/h4-9,11,18,23H,3,10,12-17,19-20H2,1-2H3,(H,26,28).
What are the key properties of 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 420.61 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).