1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C21H34N6 — CID 111320358

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H34N6/c1-4-22-20(24-16-21(2,3)27-14-8-5-9-15-27)23-13-12-19-25-17-10-6-7-11-18(17)26-19/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyPTFOPUYSQOVDNE-UHFFFAOYSA-N
MW370.55 g/mol
LogP2.92
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111320358) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111320358
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H34N6/c1-4-22-20(24-16-21(2,3)27-14-8-5-9-15-27)23-13-12-19-25-17-10-6-7-11-18(17)26-19/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyPTFOPUYSQOVDNE-UHFFFAOYSA-N
XLogP2.92
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321155
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657615
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393960
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192434
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660508
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320348
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111320358) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is PTFOPUYSQOVDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6/c1-4-22-20(24-16-21(2,3)27-14-8-5-9-15-27)23-13-12-19-25-17-10-6-7-11-18(17)26-19/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 370.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111320358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).