2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine

C21H25N5 — CID 110988468

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC1CC1
InChIInChI=1S/C21H25N5/c1-2-22-21(25-18-11-12-18)23-13-16-7-9-17(10-8-16)14-26-15-24-19-5-3-4-6-20(19)26/h3-10,15,18H,2,11-14H2,1H3,(H2,22,23,25)
InChIKeyNSCUOTYLYLFEKS-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.30
Rot. Bonds6

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine (PubChem CID 110988468) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
PubChem CID110988468
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC1CC1
InChIInChI=1S/C21H25N5/c1-2-22-21(25-18-11-12-18)23-13-16-7-9-17(10-8-16)14-26-15-24-19-5-3-4-6-20(19)26/h3-10,15,18H,2,11-14H2,1H3,(H2,22,23,25)
InChIKeyNSCUOTYLYLFEKS-UHFFFAOYSA-N
XLogP3.30
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189244
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189243
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945173
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234423
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952055
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972119
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957833
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657170
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine (CID 110988468) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC1CC1.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine?
The InChIKey is NSCUOTYLYLFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-2-22-21(25-18-11-12-18)23-13-16-7-9-17(10-8-16)14-26-15-24-19-5-3-4-6-20(19)26/h3-10,15,18H,2,11-14H2,1H3,(H2,22,23,25).
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine has a molecular weight of 347.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine is sourced from PubChem (CID 110988468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).