[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C26H27N3O3 — CID 4549274

IUPAC[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(Cn2cnc3ccccc32)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C26H27N3O3/c1-17-24(14-29-16-28-22-7-2-3-8-23(22)29)31-26(20-5-4-6-21(27)13-20)32-25(17)19-11-9-18(15-30)10-12-19/h2-13,16-17,24-26,30H,14-15,27H2,1H3
InChIKeyINMXQEKXTURWHK-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.60
Rot. Bonds5

About [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4549274) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4549274
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(Cn2cnc3ccccc32)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C26H27N3O3/c1-17-24(14-29-16-28-22-7-2-3-8-23(22)29)31-26(20-5-4-6-21(27)13-20)32-25(17)19-11-9-18(15-30)10-12-19/h2-13,16-17,24-26,30H,14-15,27H2,1H3
InChIKeyINMXQEKXTURWHK-UHFFFAOYSA-N
XLogP4.60
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
CID 5197160
[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6689012
N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4685827
N-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6688994
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4182456
4-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6689001
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6689086
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6689083
N-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705440
N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689017
N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6683270
ethyl 2-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6689099

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 4549274) is [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is CC1C(Cn2cnc3ccccc32)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is INMXQEKXTURWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-24(14-29-16-28-22-7-2-3-8-23(22)29)31-26(20-5-4-6-21(27)13-20)32-25(17)19-11-9-18(15-30)10-12-19/h2-13,16-17,24-26,30H,14-15,27H2,1H3.
What are the key properties of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 429.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4549274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).