1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine

C21H32N6S — CID 111704070

IUPAC1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCC(C)c1ccsc1
InChIInChI=1S/C21H32N6S/c1-4-22-21(24-13-17(2)19-7-12-28-16-19)25-15-18-5-6-20(23-14-18)27-10-8-26(3)9-11-27/h5-7,12,14,16-17H,4,8-11,13,15H2,1-3H3,(H2,22,24,25)
InChIKeyIUBBDQASGAWZCE-UHFFFAOYSA-N
MW400.60 g/mol
LogP2.75
Rot. Bonds7

About 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704070) has the molecular formula C21H32N6S and a molecular weight of 400.60 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704070
Molecular FormulaC21H32N6S
Molecular Weight400.60 g/mol
Exact Mass400.24
IUPAC Name1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCC(C)c1ccsc1
InChIInChI=1S/C21H32N6S/c1-4-22-21(24-13-17(2)19-7-12-28-16-19)25-15-18-5-6-20(23-14-18)27-10-8-26(3)9-11-27/h5-7,12,14,16-17H,4,8-11,13,15H2,1-3H3,(H2,22,24,25)
InChIKeyIUBBDQASGAWZCE-UHFFFAOYSA-N
XLogP2.75
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 52.75
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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704654
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939246
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111236383
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine
CID 111212667
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707065
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111718130
1-ethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940333

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704070) is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCC(C)c1ccsc1.
What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is IUBBDQASGAWZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6S/c1-4-22-21(24-13-17(2)19-7-12-28-16-19)25-15-18-5-6-20(23-14-18)27-10-8-26(3)9-11-27/h5-7,12,14,16-17H,4,8-11,13,15H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 400.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).