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

C21H38N6 — CID 111161809

IUPAC1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccnc(N2CCN(CC)CC2)c1)NCC
InChIInChI=1S/C21H38N6/c1-4-7-8-9-11-24-21(22-5-2)25-18-19-10-12-23-20(17-19)27-15-13-26(6-3)14-16-27/h10,12,17H,4-9,11,13-16,18H2,1-3H3,(H2,22,24,25)
InChIKeyCKZIZTRTVCSFEW-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.86
Rot. Bonds10

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

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine (PubChem CID 111161809) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
PubChem CID111161809
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Name1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccnc(N2CCN(CC)CC2)c1)NCC
InChIInChI=1S/C21H38N6/c1-4-7-8-9-11-24-21(22-5-2)25-18-19-10-12-23-20(17-19)27-15-13-26(6-3)14-16-27/h10,12,17H,4-9,11,13-16,18H2,1-3H3,(H2,22,24,25)
InChIKeyCKZIZTRTVCSFEW-UHFFFAOYSA-N
XLogP2.86
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hexylguanidine 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

2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-hexylguanidine
CID 111086967
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 111086960
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111397395
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-prop-2-enylguanidine
CID 110980659
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
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-(4-hydroxycyclohexyl)guanidine
CID 111189806
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
1-hexyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049024

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine (CID 111161809) is 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine is CCCCCCN/C(=N/Cc1ccnc(N2CCN(CC)CC2)c1)NCC.
What is the InChIKey of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine?
The InChIKey is CKZIZTRTVCSFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-4-7-8-9-11-24-21(22-5-2)25-18-19-10-12-23-20(17-19)27-15-13-26(6-3)14-16-27/h10,12,17H,4-9,11,13-16,18H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine?
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine has a molecular weight of 374.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine is sourced from PubChem (CID 111161809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).