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

C21H27N5O — CID 111215637

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCn1cnc2ccccc21
InChIInChI=1S/C21H27N5O/c1-3-22-21(24-15-17-9-4-7-12-20(17)27-2)23-13-8-14-26-16-25-18-10-5-6-11-19(18)26/h4-7,9-12,16H,3,8,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyCWQYMJLHPLTTCX-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.19
Rot. Bonds8

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

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 111215637) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID111215637
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCn1cnc2ccccc21
InChIInChI=1S/C21H27N5O/c1-3-22-21(24-15-17-9-4-7-12-20(17)27-2)23-13-8-14-26-16-25-18-10-5-6-11-19(18)26/h4-7,9-12,16H,3,8,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyCWQYMJLHPLTTCX-UHFFFAOYSA-N
XLogP3.19
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.19
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-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892579
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111216428
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552574
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585642
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703805
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616323
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111228891
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828903
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
CID 111587673
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (CID 111215637) is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCCn1cnc2ccccc21.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is CWQYMJLHPLTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-3-22-21(24-15-17-9-4-7-12-20(17)27-2)23-13-8-14-26-16-25-18-10-5-6-11-19(18)26/h4-7,9-12,16H,3,8,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 3.19, 8 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]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111215637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).