1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C23H31N5O — CID 111402875

IUPAC1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCCn1cnc2ccccc21
InChIInChI=1S/C23H31N5O/c1-19(20-10-4-3-5-11-20)29-17-9-15-26-23(24-2)25-14-8-16-28-18-27-21-12-6-7-13-22(21)28/h3-7,10-13,18-19H,8-9,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyVVDKLAQKHNHFEV-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.76
Rot. Bonds10

About 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111402875) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111402875
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCCn1cnc2ccccc21
InChIInChI=1S/C23H31N5O/c1-19(20-10-4-3-5-11-20)29-17-9-15-26-23(24-2)25-14-8-16-28-18-27-21-12-6-7-13-22(21)28/h3-7,10-13,18-19H,8-9,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyVVDKLAQKHNHFEV-UHFFFAOYSA-N
XLogP3.76
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.76
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-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248386
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402961
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855980
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111402875) is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCCCn1cnc2ccccc21.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is VVDKLAQKHNHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-19(20-10-4-3-5-11-20)29-17-9-15-26-23(24-2)25-14-8-16-28-18-27-21-12-6-7-13-22(21)28/h3-7,10-13,18-19H,8-9,14-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111402875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).