1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine

C23H34N6 — CID 111900037

IUPAC1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccnc(N2CCN(CC)CC2)c1
InChIInChI=1S/C23H34N6/c1-4-24-23(26-17-20-8-6-7-19(3)15-20)27-18-21-9-10-25-22(16-21)29-13-11-28(5-2)12-14-29/h6-10,15-16H,4-5,11-14,17-18H2,1-3H3,(H2,24,26,27)
InChIKeyAQPHAEARNBJQGE-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.79
Rot. Bonds7

About 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine

1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900037) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
PubChem CID111900037
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC Name1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccnc(N2CCN(CC)CC2)c1
InChIInChI=1S/C23H34N6/c1-4-24-23(26-17-20-8-6-7-19(3)15-20)27-18-21-9-10-25-22(16-21)29-13-11-28(5-2)12-14-29/h6-10,15-16H,4-5,11-14,17-18H2,1-3H3,(H2,24,26,27)
InChIKeyAQPHAEARNBJQGE-UHFFFAOYSA-N
XLogP2.79
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.79
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-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111899679
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111843969
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522534
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848945
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111176791
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980659
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
CID 111161809
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609451
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354630
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372931

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine (CID 111900037) is 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCc1ccnc(N2CCN(CC)CC2)c1.
What is the InChIKey of 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine?
The InChIKey is AQPHAEARNBJQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6/c1-4-24-23(26-17-20-8-6-7-19(3)15-20)27-18-21-9-10-25-22(16-21)29-13-11-28(5-2)12-14-29/h6-10,15-16H,4-5,11-14,17-18H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine?
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).