2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C21H29ClN6 — CID 111177046

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C21H29ClN6/c1-3-23-21(25-15-17-6-4-8-19(22)14-17)26-16-18-7-5-9-24-20(18)28-12-10-27(2)11-13-28/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,23,25,26)
InChIKeyLNFFNPURKKZSPC-UHFFFAOYSA-N
MW400.96 g/mol
LogP2.74
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111177046) has the molecular formula C21H29ClN6 and a molecular weight of 400.96 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111177046
Molecular FormulaC21H29ClN6
Molecular Weight400.96 g/mol
Exact Mass400.21
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C21H29ClN6/c1-3-23-21(25-15-17-6-4-8-19(22)14-17)26-16-18-7-5-9-24-20(18)28-12-10-27(2)11-13-28/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,23,25,26)
InChIKeyLNFFNPURKKZSPC-UHFFFAOYSA-N
XLogP2.74
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853408
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257299
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111310120
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111176394
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111176791
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899232
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111844551
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690930
1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111250783

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111177046) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCc1cccnc1N1CCN(C)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is LNFFNPURKKZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6/c1-3-23-21(25-15-17-6-4-8-19(22)14-17)26-16-18-7-5-9-24-20(18)28-12-10-27(2)11-13-28/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 400.96 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111177046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).