(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol

C25H25N3O3 — CID 51493205

IUPAC(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
SMILESC[C@H](O)CN(Cc1ccc(-n2cnc3ccccc32)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H25N3O3/c1-18(29)13-27(15-20-8-11-24-25(12-20)31-17-30-24)14-19-6-9-21(10-7-19)28-16-26-22-4-2-3-5-23(22)28/h2-12,16,18,29H,13-15,17H2,1H3/t18-/m0/s1
InChIKeyFJIJVYRYWBKNMS-SFHVURJKSA-N
MW415.49 g/mol
LogP4.14
Rot. Bonds7

About (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol

(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol (PubChem CID 51493205) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
PubChem CID51493205
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
SMILESC[C@H](O)CN(Cc1ccc(-n2cnc3ccccc32)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H25N3O3/c1-18(29)13-27(15-20-8-11-24-25(12-20)31-17-30-24)14-19-6-9-21(10-7-19)28-16-26-22-4-2-3-5-23(22)28/h2-12,16,18,29H,13-15,17H2,1H3/t18-/m0/s1
InChIKeyFJIJVYRYWBKNMS-SFHVURJKSA-N
XLogP4.14
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
CID 51495593
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 43818296
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
CID 51496703
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
1-[4-(benzimidazol-1-yl)phenyl]propan-2-amine
CID 55237590
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl-methylamino]-3-naphthalen-2-ylpropan-2-ol
CID 166379670
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol
CID 51495609

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol (CID 51493205) is (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol is C[C@H](O)CN(Cc1ccc(-n2cnc3ccccc32)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
The InChIKey is FJIJVYRYWBKNMS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-18(29)13-27(15-20-8-11-24-25(12-20)31-17-30-24)14-19-6-9-21(10-7-19)28-16-26-22-4-2-3-5-23(22)28/h2-12,16,18,29H,13-15,17H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol?
(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol has a molecular weight of 415.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 51493205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).