2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C25H31N7O — CID 111657170

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C25H31N7O/c1-4-26-24(28-17-25(2,33)21-14-30-31(3)16-21)27-13-19-9-11-20(12-10-19)15-32-18-29-22-7-5-6-8-23(22)32/h5-12,14,16,18,33H,4,13,15,17H2,1-3H3,(H2,26,27,28)
InChIKeyHFUZESOIKUYYHV-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.78
Rot. Bonds8

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111657170) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111657170
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C25H31N7O/c1-4-26-24(28-17-25(2,33)21-14-30-31(3)16-21)27-13-19-9-11-20(12-10-19)15-32-18-29-22-7-5-6-8-23(22)32/h5-12,14,16,18,33H,4,13,15,17H2,1-3H3,(H2,26,27,28)
InChIKeyHFUZESOIKUYYHV-UHFFFAOYSA-N
XLogP2.78
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111655710
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656800
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
1-ethyl-2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657078
methyl 4-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111655549
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972119

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111657170) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is HFUZESOIKUYYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-4-26-24(28-17-25(2,33)21-14-30-31(3)16-21)27-13-19-9-11-20(12-10-19)15-32-18-29-22-7-5-6-8-23(22)32/h5-12,14,16,18,33H,4,13,15,17H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 445.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111657170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).