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

C21H27N5 — CID 111199378

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCc1ccccc1
InChIInChI=1S/C21H27N5/c1-3-22-21(23-15-9-12-17-10-5-4-6-11-17)24-16-20-25-18-13-7-8-14-19(18)26(20)2/h4-8,10-11,13-14H,3,9,12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeySNWGBVLSSAZLDK-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.26
Rot. Bonds7

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

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111199378) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
PubChem CID111199378
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCc1ccccc1
InChIInChI=1S/C21H27N5/c1-3-22-21(23-15-9-12-17-10-5-4-6-11-17)24-16-20-25-18-13-7-8-14-19(18)26(20)2/h4-8,10-11,13-14H,3,9,12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeySNWGBVLSSAZLDK-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418001
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863992
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146288
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857106
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111876957
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326324
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine (CID 111199378) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is SNWGBVLSSAZLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-3-22-21(23-15-9-12-17-10-5-4-6-11-17)24-16-20-25-18-13-7-8-14-19(18)26(20)2/h4-8,10-11,13-14H,3,9,12,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 349.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).