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

C33H33N3O3 — CID 4182456

IUPAC[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3ccccc3CN)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C33H33N3O3/c1-22-31(19-36-21-35-29-8-4-5-9-30(29)36)38-33(39-32(22)25-12-10-23(20-37)11-13-25)26-16-14-24(15-17-26)28-7-3-2-6-27(28)18-34/h2-17,21-22,31-33,37H,18-20,34H2,1H3
InChIKeyRMWRDOUKUBKZLU-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.15
Rot. Bonds7

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

[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4182456) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4182456
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3ccccc3CN)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C33H33N3O3/c1-22-31(19-36-21-35-29-8-4-5-9-30(29)36)38-33(39-32(22)25-12-10-23(20-37)11-13-25)26-16-14-24(15-17-26)28-7-3-2-6-27(28)18-34/h2-17,21-22,31-33,37H,18-20,34H2,1H3
InChIKeyRMWRDOUKUBKZLU-UHFFFAOYSA-N
XLogP6.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[[2-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6683325
N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6689061
N-[[2-[4-[(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 6689060
N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6689063
4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 5075697
[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4549274
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 5045744
benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6683329
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 4182456) is [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is CC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3ccccc3CN)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is RMWRDOUKUBKZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-22-31(19-36-21-35-29-8-4-5-9-30(29)36)38-33(39-32(22)25-12-10-23(20-37)11-13-25)26-16-14-24(15-17-26)28-7-3-2-6-27(28)18-34/h2-17,21-22,31-33,37H,18-20,34H2,1H3.
What are the key properties of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 519.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4182456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).