2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

C26H30N6O — CID 111352528

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C26H30N6O/c1-20-31-23-11-6-7-12-24(23)32(20)16-8-14-29-26(27-2)30-18-22-13-15-28-25(17-22)33-19-21-9-4-3-5-10-21/h3-7,9-13,15,17H,8,14,16,18-19H2,1-2H3,(H2,27,29,30)
InChIKeyRWDMPONQWUVALW-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.07
Rot. Bonds9

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111352528) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
PubChem CID111352528
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C26H30N6O/c1-20-31-23-11-6-7-12-24(23)32(20)16-8-14-29-26(27-2)30-18-22-13-15-28-25(17-22)33-19-21-9-4-3-5-10-21/h3-7,9-13,15,17H,8,14,16,18-19H2,1-2H3,(H2,27,29,30)
InChIKeyRWDMPONQWUVALW-UHFFFAOYSA-N
XLogP4.07
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.07
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-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111352769
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111351559
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
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-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (CID 111352528) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccnc(OCc2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is RWDMPONQWUVALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-20-31-23-11-6-7-12-24(23)32(20)16-8-14-29-26(27-2)30-18-22-13-15-28-25(17-22)33-19-21-9-4-3-5-10-21/h3-7,9-13,15,17H,8,14,16,18-19H2,1-2H3,(H2,27,29,30).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 442.57 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111352528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).