2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C26H35N5O — CID 111352816

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C26H35N5O/c1-20-9-4-5-10-22(20)26(13-17-32-18-14-26)19-29-25(27-3)28-15-8-16-31-21(2)30-23-11-6-7-12-24(23)31/h4-7,9-12H,8,13-19H2,1-3H3,(H2,27,28,29)
InChIKeyINKBUNNFWVJVGF-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.96
Rot. Bonds7

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111352816) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111352816
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C26H35N5O/c1-20-9-4-5-10-22(20)26(13-17-32-18-14-26)19-29-25(27-3)28-15-8-16-31-21(2)30-23-11-6-7-12-24(23)31/h4-7,9-12H,8,13-19H2,1-3H3,(H2,27,28,29)
InChIKeyINKBUNNFWVJVGF-UHFFFAOYSA-N
XLogP3.96
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.96
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'}

Analyze 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138008
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351571
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954601
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111352816) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is INKBUNNFWVJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-20-9-4-5-10-22(20)26(13-17-32-18-14-26)19-29-25(27-3)28-15-8-16-31-21(2)30-23-11-6-7-12-24(23)31/h4-7,9-12H,8,13-19H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 433.60 g/mol, XLogP of 3.96, 7 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-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111352816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).