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

C31H38N2O3 — CID 5045744

IUPAC[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN2CCCCC2)OC(c2ccc(-c3ccccc3CN)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C31H38N2O3/c1-22-29(20-33-17-5-2-6-18-33)35-31(36-30(22)25-11-9-23(21-34)10-12-25)26-15-13-24(14-16-26)28-8-4-3-7-27(28)19-32/h3-4,7-16,22,29-31,34H,2,5-6,17-21,32H2,1H3
InChIKeyNFQISCNONBDROC-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.58
Rot. Bonds7

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

[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 5045744) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID5045744
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN2CCCCC2)OC(c2ccc(-c3ccccc3CN)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C31H38N2O3/c1-22-29(20-33-17-5-2-6-18-33)35-31(36-30(22)25-11-9-23(21-34)10-12-25)26-15-13-24(14-16-26)28-8-4-3-7-27(28)19-32/h3-4,7-16,22,29-31,34H,2,5-6,17-21,32H2,1H3
InChIKeyNFQISCNONBDROC-UHFFFAOYSA-N
XLogP5.58
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3279255
1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6681839
[4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6688461
1-[[(2S,4S,5R,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6686646
1-[[(2R,4R,5S,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6692392
2-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6682709
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6693299
6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3630276
methyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3630279
N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6691483
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4182456
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6684533

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 5045744) is [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN2CCCCC2)OC(c2ccc(-c3ccccc3CN)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is NFQISCNONBDROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-22-29(20-33-17-5-2-6-18-33)35-31(36-30(22)25-11-9-23(21-34)10-12-25)26-15-13-24(14-16-26)28-8-4-3-7-27(28)19-32/h3-4,7-16,22,29-31,34H,2,5-6,17-21,32H2,1H3.
What are the key properties of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 486.66 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 5045744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).