2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine

C26H36N6 — CID 109459442

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C26H36N6/c1-3-27-26(28-16-9-14-25-30-23-12-7-8-13-24(23)31-25)29-22-15-17-32(20(2)18-22)19-21-10-5-4-6-11-21/h4-8,10-13,20,22H,3,9,14-19H2,1-2H3,(H,30,31)(H2,27,28,29)
InChIKeyNIROYVAOFBRLMR-UHFFFAOYSA-N
MW432.62 g/mol
LogP4.10
Rot. Bonds8

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine (PubChem CID 109459442) has the molecular formula C26H36N6 and a molecular weight of 432.62 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine
PubChem CID109459442
Molecular FormulaC26H36N6
Molecular Weight432.62 g/mol
Exact Mass432.30
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C26H36N6/c1-3-27-26(28-16-9-14-25-30-23-12-7-8-13-24(23)31-25)29-22-15-17-32(20(2)18-22)19-21-10-5-4-6-11-21/h4-8,10-13,20,22H,3,9,14-19H2,1-2H3,(H,30,31)(H2,27,28,29)
InChIKeyNIROYVAOFBRLMR-UHFFFAOYSA-N
XLogP4.10
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328692
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 109458500
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 109459443
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109458175
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109457790
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
CID 109458700

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine (CID 109459442) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine is CCN/C(=N\CCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine?
The InChIKey is NIROYVAOFBRLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6/c1-3-27-26(28-16-9-14-25-30-23-12-7-8-13-24(23)31-25)29-22-15-17-32(20(2)18-22)19-21-10-5-4-6-11-21/h4-8,10-13,20,22H,3,9,14-19H2,1-2H3,(H,30,31)(H2,27,28,29).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine has a molecular weight of 432.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine is sourced from PubChem (CID 109459442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).