1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine

C22H40N6 — CID 111212667

IUPAC1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1ccc(N2CCN(C)CC2)nc1)NCC
InChIInChI=1S/C22H40N6/c1-5-7-8-9-10-19(3)26-22(23-6-2)25-18-20-11-12-21(24-17-20)28-15-13-27(4)14-16-28/h11-12,17,19H,5-10,13-16,18H2,1-4H3,(H2,23,25,26)
InChIKeyLKNMPZGFSHGMMS-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.25
Rot. Bonds10

About 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine (PubChem CID 111212667) has the molecular formula C22H40N6 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine
PubChem CID111212667
Molecular FormulaC22H40N6
Molecular Weight388.60 g/mol
Exact Mass388.33
IUPAC Name1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1ccc(N2CCN(C)CC2)nc1)NCC
InChIInChI=1S/C22H40N6/c1-5-7-8-9-10-19(3)26-22(23-6-2)25-18-20-11-12-21(24-17-20)28-15-13-27(4)14-16-28/h11-12,17,19H,5-10,13-16,18H2,1-4H3,(H2,23,25,26)
InChIKeyLKNMPZGFSHGMMS-UHFFFAOYSA-N
XLogP3.25
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.25
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'}

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Related Compounds

1-ethyl-3-(1-methoxypropan-2-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111236383
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171562
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110997874
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111718130
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195887
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-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine (CID 111212667) is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/Cc1ccc(N2CCN(C)CC2)nc1)NCC.
What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine?
The InChIKey is LKNMPZGFSHGMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6/c1-5-7-8-9-10-19(3)26-22(23-6-2)25-18-20-11-12-21(24-17-20)28-15-13-27(4)14-16-28/h11-12,17,19H,5-10,13-16,18H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine?
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine has a molecular weight of 388.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111212667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).