1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C25H34N6 — CID 111352358

IUPAC1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C25H34N6/c1-3-26-25(28-18-21-14-17-30(19-21)22-10-5-4-6-11-22)27-15-9-16-31-20(2)29-23-12-7-8-13-24(23)31/h4-8,10-13,21H,3,9,14-19H2,1-2H3,(H2,26,27,28)
InChIKeyIDTCVPBVZSFUSG-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.82
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111352358) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111352358
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C25H34N6/c1-3-26-25(28-18-21-14-17-30(19-21)22-10-5-4-6-11-22)27-15-9-16-31-20(2)29-23-12-7-8-13-24(23)31/h4-8,10-13,21H,3,9,14-19H2,1-2H3,(H2,26,27,28)
InChIKeyIDTCVPBVZSFUSG-UHFFFAOYSA-N
XLogP3.82
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.82
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

2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352386
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111352621
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111353243
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111838788
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111348170
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 109416929
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353098
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111713140

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111352358) is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is IDTCVPBVZSFUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6/c1-3-26-25(28-18-21-14-17-30(19-21)22-10-5-4-6-11-22)27-15-9-16-31-20(2)29-23-12-7-8-13-24(23)31/h4-8,10-13,21H,3,9,14-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 418.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111352358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).