1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine

C23H41N7 — CID 111568819

IUPAC1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1ccc(N2CCN(CC)CC2)nc1
InChIInChI=1S/C23H41N7/c1-4-21-8-6-7-12-29(21)13-11-25-23(24-3)27-19-20-9-10-22(26-18-20)30-16-14-28(5-2)15-17-30/h9-10,18,21H,4-8,11-17,19H2,1-3H3,(H2,24,25,27)
InChIKeyNPGQSZOTKKJUAD-UHFFFAOYSA-N
MW415.63 g/mol
LogP2.15
Rot. Bonds8

About 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine (PubChem CID 111568819) has the molecular formula C23H41N7 and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
PubChem CID111568819
Molecular FormulaC23H41N7
Molecular Weight415.63 g/mol
Exact Mass415.34
IUPAC Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1ccc(N2CCN(CC)CC2)nc1
InChIInChI=1S/C23H41N7/c1-4-21-8-6-7-12-29(21)13-11-25-23(24-3)27-19-20-9-10-22(26-18-20)30-16-14-28(5-2)15-17-30/h9-10,18,21H,4-8,11-17,19H2,1-3H3,(H2,24,25,27)
InChIKeyNPGQSZOTKKJUAD-UHFFFAOYSA-N
XLogP2.15
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 52.15
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-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568833
1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111576404
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111568152
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568817
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111567883
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111649649
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111567635
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321045
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111568523

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine (CID 111568819) is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine is CCC1CCCCN1CCN/C(=N\C)NCc1ccc(N2CCN(CC)CC2)nc1.
What is the InChIKey of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
The InChIKey is NPGQSZOTKKJUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7/c1-4-21-8-6-7-12-29(21)13-11-25-23(24-3)27-19-20-9-10-22(26-18-20)30-16-14-28(5-2)15-17-30/h9-10,18,21H,4-8,11-17,19H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine?
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine has a molecular weight of 415.63 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111568819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).