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

C21H27N5O — CID 111418001

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCOc1ccccc1
InChIInChI=1S/C21H27N5O/c1-3-22-21(23-14-9-15-27-17-10-5-4-6-11-17)24-16-20-25-18-12-7-8-13-19(18)26(20)2/h4-8,10-13H,3,9,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyZZUNEVIPZMCEOQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds8

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

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111418001) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111418001
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCOc1ccccc1
InChIInChI=1S/C21H27N5O/c1-3-22-21(23-14-9-15-27-17-10-5-4-6-11-17)24-16-20-25-18-12-7-8-13-19(18)26(20)2/h4-8,10-13H,3,9,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyZZUNEVIPZMCEOQ-UHFFFAOYSA-N
XLogP3.10
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
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

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006200
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-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111681970
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111181296
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-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863992
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine (CID 111418001) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is ZZUNEVIPZMCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-3-22-21(23-14-9-15-27-17-10-5-4-6-11-17)24-16-20-25-18-12-7-8-13-19(18)26(20)2/h4-8,10-13H,3,9,14-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 365.48 g/mol, XLogP of 3.10, 8 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-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111418001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).