[4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C27H33N3O3 — CID 4591884

IUPAC[4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN(C)CCc2ccccn2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C27H33N3O3/c1-19-25(17-30(2)15-13-24-8-3-4-14-29-24)32-27(22-6-5-7-23(28)16-22)33-26(19)21-11-9-20(18-31)10-12-21/h3-12,14,16,19,25-27,31H,13,15,17-18,28H2,1-2H3
InChIKeyISHSBNQVPORKAM-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.12
Rot. Bonds8

About [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4591884) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4591884
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name[4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN(C)CCc2ccccn2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C27H33N3O3/c1-19-25(17-30(2)15-13-24-8-3-4-14-29-24)32-27(22-6-5-7-23(28)16-22)33-26(19)21-11-9-20(18-31)10-12-21/h3-12,14,16,19,25-27,31H,13,15,17-18,28H2,1-2H3
InChIKeyISHSBNQVPORKAM-UHFFFAOYSA-N
XLogP4.12
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.12
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-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6684073
[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4178996
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6680598
2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3700735
[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6689798
2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6705603
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6689839
1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6684159
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3338016
2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6689831
1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680268
[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 5083168

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 4591884) is [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN(C)CCc2ccccn2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is ISHSBNQVPORKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-25(17-30(2)15-13-24-8-3-4-14-29-24)32-27(22-6-5-7-23(28)16-22)33-26(19)21-11-9-20(18-31)10-12-21/h3-12,14,16,19,25-27,31H,13,15,17-18,28H2,1-2H3.
What are the key properties of [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 447.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-aminophenyl)-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4591884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).