3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine

C23H30N4O2 — CID 67512767

IUPAC3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
SMILESCN1CCC(OC(c2cccc(OCCCN)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H30N4O2/c1-27-13-10-18(11-14-27)29-22(23-25-20-8-2-3-9-21(20)26-23)17-6-4-7-19(16-17)28-15-5-12-24/h2-4,6-9,16,18,22H,5,10-15,24H2,1H3,(H,25,26)
InChIKeyWJWWSPWJOICBQH-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.49
Rot. Bonds8

About 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine

3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine (PubChem CID 67512767) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
PubChem CID67512767
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
SMILESCN1CCC(OC(c2cccc(OCCCN)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H30N4O2/c1-27-13-10-18(11-14-27)29-22(23-25-20-8-2-3-9-21(20)26-23)17-6-4-7-19(16-17)28-15-5-12-24/h2-4,6-9,16,18,22H,5,10-15,24H2,1H3,(H,25,26)
InChIKeyWJWWSPWJOICBQH-UHFFFAOYSA-N
XLogP3.49
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
CID 66836172
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834
2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
CID 67512103
N-[1H-benzimidazol-2-yl-(3-pent-4-enoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 67512064
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 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine (CID 67512767) is 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine is CN1CCC(OC(c2cccc(OCCCN)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine?
The InChIKey is WJWWSPWJOICBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-27-13-10-18(11-14-27)29-22(23-25-20-8-2-3-9-21(20)26-23)17-6-4-7-19(16-17)28-15-5-12-24/h2-4,6-9,16,18,22H,5,10-15,24H2,1H3,(H,25,26).
What are the key properties of 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine?
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine has a molecular weight of 394.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 67512767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).