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

C22H29N5O — CID 111234423

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC(C)COC
InChIInChI=1S/C22H29N5O/c1-4-23-22(26-17(2)15-28-3)24-13-18-9-11-19(12-10-18)14-27-16-25-20-7-5-6-8-21(20)27/h5-12,16-17H,4,13-15H2,1-3H3,(H2,23,24,26)
InChIKeyGHUFIICSQKXVLZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.17
Rot. Bonds8

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

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111234423) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111234423
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC(C)COC
InChIInChI=1S/C22H29N5O/c1-4-23-22(26-17(2)15-28-3)24-13-18-9-11-19(12-10-18)14-27-16-25-20-7-5-6-8-21(20)27/h5-12,16-17H,4,13-15H2,1-3H3,(H2,23,24,26)
InChIKeyGHUFIICSQKXVLZ-UHFFFAOYSA-N
XLogP3.17
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945173
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189244
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189243
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine
CID 111089215
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-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111234423) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC(C)COC.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is GHUFIICSQKXVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-4-23-22(26-17(2)15-28-3)24-13-18-9-11-19(12-10-18)14-27-16-25-20-7-5-6-8-21(20)27/h5-12,16-17H,4,13-15H2,1-3H3,(H2,23,24,26).
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 379.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111234423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).