1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C24H32N6 — CID 111326324

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H32N6/c1-3-25-24(27-18-23-28-20-13-7-8-14-21(20)29(23)2)26-17-22(30-15-9-10-16-30)19-11-5-4-6-12-19/h4-8,11-14,22H,3,9-10,15-18H2,1-2H3,(H2,25,26,27)
InChIKeyCLUXXAABXMZPOJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.47
Rot. Bonds7

About 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326324) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326324
Molecular FormulaC24H32N6
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H32N6/c1-3-25-24(27-18-23-28-20-13-7-8-14-21(20)29(23)2)26-17-22(30-15-9-10-16-30)19-11-5-4-6-12-19/h4-8,11-14,22H,3,9-10,15-18H2,1-2H3,(H2,25,26,27)
InChIKeyCLUXXAABXMZPOJ-UHFFFAOYSA-N
XLogP3.47
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111346907
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674359
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111964887
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857106
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292067
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326324) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is CLUXXAABXMZPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-3-25-24(27-18-23-28-20-13-7-8-14-21(20)29(23)2)26-17-22(30-15-9-10-16-30)19-11-5-4-6-12-19/h4-8,11-14,22H,3,9-10,15-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 404.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).