2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine

C24H32N6O — CID 67512169

IUPAC2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
SMILESCN1CCC(OC(c2cccc(CCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H32N6O/c1-30-14-11-19(12-15-30)31-22(23-28-20-9-2-3-10-21(20)29-23)18-8-4-6-17(16-18)7-5-13-27-24(25)26/h2-4,6,8-10,16,19,22H,5,7,11-15H2,1H3,(H,28,29)(H4,25,26,27)
InChIKeyHYZMMMRJWQUTTP-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.97
Rot. Bonds8

About 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine

2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine (PubChem CID 67512169) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
PubChem CID67512169
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
SMILESCN1CCC(OC(c2cccc(CCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H32N6O/c1-30-14-11-19(12-15-30)31-22(23-28-20-9-2-3-10-21(20)29-23)18-8-4-6-17(16-18)7-5-13-27-24(25)26/h2-4,6,8-10,16,19,22H,5,7,11-15H2,1H3,(H,28,29)(H4,25,26,27)
InChIKeyHYZMMMRJWQUTTP-UHFFFAOYSA-N
XLogP2.97
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.97
H-Bond Donors ≤ 53
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

2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
CID 67512103
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767
tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate
CID 118162296
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
CID 66836172
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione
CID 87173899

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine?
The IUPAC name of 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine (CID 67512169) is 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine?
The canonical SMILES for 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine is CN1CCC(OC(c2cccc(CCCN=C(N)N)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine?
The InChIKey is HYZMMMRJWQUTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-30-14-11-19(12-15-30)31-22(23-28-20-9-2-3-10-21(20)29-23)18-8-4-6-17(16-18)7-5-13-27-24(25)26/h2-4,6,8-10,16,19,22H,5,7,11-15H2,1H3,(H,28,29)(H4,25,26,27).
What are the key properties of 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine?
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine has a molecular weight of 420.56 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine is sourced from PubChem (CID 67512169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).