2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

C24H33N5O — CID 111352794

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N\C)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C24H33N5O/c1-4-16-30-18-21-11-6-5-10-20(21)17-27-24(25-3)26-14-9-15-29-19(2)28-22-12-7-8-13-23(22)29/h5-8,10-13H,4,9,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyAYFNPALFDUBQGN-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.03
Rot. Bonds10

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 111352794) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID111352794
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N\C)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C24H33N5O/c1-4-16-30-18-21-11-6-5-10-20(21)17-27-24(25-3)26-14-9-15-29-19(2)28-22-12-7-8-13-23(22)29/h5-8,10-13H,4,9,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyAYFNPALFDUBQGN-UHFFFAOYSA-N
XLogP4.03
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.03
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-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111352488
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352397
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111352718
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352700
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796485
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111351919
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 111352794) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1CN/C(=N\C)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is AYFNPALFDUBQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-4-16-30-18-21-11-6-5-10-20(21)17-27-24(25-3)26-14-9-15-29-19(2)28-22-12-7-8-13-23(22)29/h5-8,10-13H,4,9,14-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 407.56 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111352794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).