1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C23H30N6O — CID 111352818

IUPAC1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(OCC2CC2)nc1
InChIInChI=1S/C23H30N6O/c1-17-28-20-6-3-4-7-21(20)29(17)13-5-12-25-23(24-2)27-15-19-10-11-22(26-14-19)30-16-18-8-9-18/h3-4,6-7,10-11,14,18H,5,8-9,12-13,15-16H2,1-2H3,(H2,24,25,27)
InChIKeyYLOKYBAXYABVLF-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.28
Rot. Bonds9

About 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111352818) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111352818
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(OCC2CC2)nc1
InChIInChI=1S/C23H30N6O/c1-17-28-20-6-3-4-7-21(20)29(17)13-5-12-25-23(24-2)27-15-19-10-11-22(26-14-19)30-16-18-8-9-18/h3-4,6-7,10-11,14,18H,5,8-9,12-13,15-16H2,1-2H3,(H2,24,25,27)
InChIKeyYLOKYBAXYABVLF-UHFFFAOYSA-N
XLogP3.28
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353182
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111352052
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352541
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371211
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111352528
1-cyclohexyl-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110958689

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111352818) is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(OCC2CC2)nc1.
What is the InChIKey of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is YLOKYBAXYABVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-17-28-20-6-3-4-7-21(20)29(17)13-5-12-25-23(24-2)27-15-19-10-11-22(26-14-19)30-16-18-8-9-18/h3-4,6-7,10-11,14,18H,5,8-9,12-13,15-16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111352818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).