1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C15H23N5O — CID 110975947

IUPAC1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1nc2ccccc2n1C
InChIInChI=1S/C15H23N5O/c1-16-15(17-9-6-10-21-3)18-11-14-19-12-7-4-5-8-13(12)20(14)2/h4-5,7-8H,6,9-11H2,1-3H3,(H2,16,17,18)
InChIKeyNYGWCYFOIBYNKP-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.27
Rot. Bonds6

About 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 110975947) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID110975947
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1nc2ccccc2n1C
InChIInChI=1S/C15H23N5O/c1-16-15(17-9-6-10-21-3)18-11-14-19-12-7-4-5-8-13(12)20(14)2/h4-5,7-8H,6,9-11H2,1-3H3,(H2,16,17,18)
InChIKeyNYGWCYFOIBYNKP-UHFFFAOYSA-N
XLogP1.27
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.27
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

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006200
1-(2-ethoxyethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111894195
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111311388
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111248391
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111217547
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 109461459
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952181
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111011147

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 110975947) is 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is C/N=C(\NCCCOC)NCc1nc2ccccc2n1C.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is NYGWCYFOIBYNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-16-15(17-9-6-10-21-3)18-11-14-19-12-7-4-5-8-13(12)20(14)2/h4-5,7-8H,6,9-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 289.38 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 110975947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).