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

C22H30Cl2N6 — CID 111310120

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H30Cl2N6/c1-4-25-22(28-16(2)19-8-7-18(23)14-20(19)24)27-15-17-6-5-9-26-21(17)30-12-10-29(3)11-13-30/h5-9,14,16H,4,10-13,15H2,1-3H3,(H2,25,27,28)
InChIKeyJTGGVEXBXNNSBX-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.96
Rot. Bonds6

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

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111310120) has the molecular formula C22H30Cl2N6 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111310120
Molecular FormulaC22H30Cl2N6
Molecular Weight449.43 g/mol
Exact Mass448.19
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H30Cl2N6/c1-4-25-22(28-16(2)19-8-7-18(23)14-20(19)24)27-15-17-6-5-9-26-21(17)30-12-10-29(3)11-13-30/h5-9,14,16H,4,10-13,15H2,1-3H3,(H2,25,27,28)
InChIKeyJTGGVEXBXNNSBX-UHFFFAOYSA-N
XLogP3.96
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.96
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-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111310536
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111177046
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110998329
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111310733
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257299
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110985910
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111679615
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853408

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111310120) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is JTGGVEXBXNNSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N6/c1-4-25-22(28-16(2)19-8-7-18(23)14-20(19)24)27-15-17-6-5-9-26-21(17)30-12-10-29(3)11-13-30/h5-9,14,16H,4,10-13,15H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 449.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111310120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).