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

C24H36N6S — CID 111677646

IUPAC1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C24H36N6S/c1-4-25-24(27-18-20(3)31-22-9-7-6-8-10-22)28-19-21-11-12-26-23(17-21)30-15-13-29(5-2)14-16-30/h6-12,17,20H,4-5,13-16,18-19H2,1-3H3,(H2,25,27,28)
InChIKeyJNDOUGWMPNQQQD-UHFFFAOYSA-N
MW440.66 g/mol
LogP3.46
Rot. Bonds9

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

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677646) has the molecular formula C24H36N6S and a molecular weight of 440.66 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677646
Molecular FormulaC24H36N6S
Molecular Weight440.66 g/mol
Exact Mass440.27
IUPAC Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C24H36N6S/c1-4-25-24(27-18-20(3)31-22-9-7-6-8-10-22)28-19-21-11-12-26-23(17-21)30-15-13-29(5-2)14-16-30/h6-12,17,20H,4-5,13-16,18-19H2,1-3H3,(H2,25,27,28)
InChIKeyJNDOUGWMPNQQQD-UHFFFAOYSA-N
XLogP3.46
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372931
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848945
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857149
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980659
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435
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-hexylguanidine
CID 111161809
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354630
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111715936
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111189806

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111677646) is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is JNDOUGWMPNQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6S/c1-4-25-24(27-18-20(3)31-22-9-7-6-8-10-22)28-19-21-11-12-26-23(17-21)30-15-13-29(5-2)14-16-30/h6-12,17,20H,4-5,13-16,18-19H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 440.66 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).