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

C23H34N6S — CID 111372931

IUPAC1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCCSc1ccccc1
InChIInChI=1S/C23H34N6S/c1-3-24-23(26-12-17-30-21-8-6-5-7-9-21)27-19-20-10-11-25-22(18-20)29-15-13-28(4-2)14-16-29/h5-11,18H,3-4,12-17,19H2,1-2H3,(H2,24,26,27)
InChIKeyNVPRVNKZZBXERW-UHFFFAOYSA-N
MW426.63 g/mol
LogP3.07
Rot. Bonds9

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

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372931) has the molecular formula C23H34N6S and a molecular weight of 426.63 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372931
Molecular FormulaC23H34N6S
Molecular Weight426.63 g/mol
Exact Mass426.26
IUPAC Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCCSc1ccccc1
InChIInChI=1S/C23H34N6S/c1-3-24-23(26-12-17-30-21-8-6-5-7-9-21)27-19-20-10-11-25-22(18-20)29-15-13-28(4-2)14-16-29/h5-11,18H,3-4,12-17,19H2,1-2H3,(H2,24,26,27)
InChIKeyNVPRVNKZZBXERW-UHFFFAOYSA-N
XLogP3.07
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677646
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-(furan-2-yl)ethyl]guanidine
CID 111354630
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-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609451
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004559
1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111373193
1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111006575
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111397395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111372931) is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is NVPRVNKZZBXERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6S/c1-3-24-23(26-12-17-30-21-8-6-5-7-9-21)27-19-20-10-11-25-22(18-20)29-15-13-28(4-2)14-16-29/h5-11,18H,3-4,12-17,19H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 426.63 g/mol, XLogP of 3.07, 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-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).