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

C23H31N5O2 — CID 109462384

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1c(C)nc2ccccc21)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C23H31N5O2/c1-18-26-21-11-4-5-12-22(21)28(18)14-7-13-25-23(24-2)27-19-9-6-10-20(17-19)30-16-8-15-29-3/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H2,24,25,27)
InChIKeyBMGPLTSTGSSTND-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.84
Rot. Bonds10

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 109462384) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID109462384
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1c(C)nc2ccccc21)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C23H31N5O2/c1-18-26-21-11-4-5-12-22(21)28(18)14-7-13-25-23(24-2)27-19-9-6-10-20(17-19)30-16-8-15-29-3/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H2,24,25,27)
InChIKeyBMGPLTSTGSSTND-UHFFFAOYSA-N
XLogP3.84
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.84
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-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 109461459
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352729
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461161
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 109460732
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109462345
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-propoxybenzamide
CID 55794237
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 109462384) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(\NCCCn1c(C)nc2ccccc21)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is BMGPLTSTGSSTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-18-26-21-11-4-5-12-22(21)28(18)14-7-13-25-23(24-2)27-19-9-6-10-20(17-19)30-16-8-15-29-3/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 409.53 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 109462384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).