2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

C25H34N6O — CID 110972119

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCCCN1CCOCC1
InChIInChI=1S/C25H34N6O/c1-2-26-25(27-12-5-13-30-14-16-32-17-15-30)28-18-21-8-10-22(11-9-21)19-31-20-29-23-6-3-4-7-24(23)31/h3-4,6-11,20H,2,5,12-19H2,1H3,(H2,26,27,28)
InChIKeyQISJOYPRSYGIEW-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.86
Rot. Bonds9

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110972119) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110972119
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCCCN1CCOCC1
InChIInChI=1S/C25H34N6O/c1-2-26-25(27-12-5-13-30-14-16-32-17-15-30)28-18-21-8-10-22(11-9-21)19-31-20-29-23-6-3-4-7-24(23)31/h3-4,6-11,20H,2,5,12-19H2,1H3,(H2,26,27,28)
InChIKeyQISJOYPRSYGIEW-UHFFFAOYSA-N
XLogP2.86
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945173
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089258
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657170

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (CID 110972119) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCCCN1CCOCC1.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is QISJOYPRSYGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-2-26-25(27-12-5-13-30-14-16-32-17-15-30)28-18-21-8-10-22(11-9-21)19-31-20-29-23-6-3-4-7-24(23)31/h3-4,6-11,20H,2,5,12-19H2,1H3,(H2,26,27,28).
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 434.59 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110972119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).