[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C23H30N2O4 — CID 6698861

IUPAC[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C23H30N2O4/c24-14-17-1-7-20(8-2-17)23-28-21(15-25-9-11-27-12-10-25)13-22(29-23)19-5-3-18(16-26)4-6-19/h1-8,21-23,26H,9-16,24H2/t21-,22+,23+/m1/s1
InChIKeyCJSBBNMAYYHMMS-VJBWXMMDSA-N
MW398.50 g/mol
LogP2.52
Rot. Bonds6

About [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6698861) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6698861
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C23H30N2O4/c24-14-17-1-7-20(8-2-17)23-28-21(15-25-9-11-27-12-10-25)13-22(29-23)19-5-3-18(16-26)4-6-19/h1-8,21-23,26H,9-16,24H2/t21-,22+,23+/m1/s1
InChIKeyCJSBBNMAYYHMMS-VJBWXMMDSA-N
XLogP2.52
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6698751
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 3408807
1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6679728
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3334975
2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3496952
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6693299
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 5127043
prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6698884
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6693348
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6698844
N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680105
2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6698940

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6698861) is [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is NCc1ccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is CJSBBNMAYYHMMS-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H30N2O4/c24-14-17-1-7-20(8-2-17)23-28-21(15-25-9-11-27-12-10-25)13-22(29-23)19-5-3-18(16-26)4-6-19/h1-8,21-23,26H,9-16,24H2/t21-,22+,23+/m1/s1.
What are the key properties of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 398.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6698861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).