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

C30H37N3O3 — CID 4147544

IUPAC[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C30H37N3O3/c1-22-28(20-33-16-14-32(15-17-33)19-23-6-3-2-4-7-23)35-30(26-8-5-9-27(31)18-26)36-29(22)25-12-10-24(21-34)11-13-25/h2-13,18,22,28-30,34H,14-17,19-21,31H2,1H3
InChIKeyRQHUQZZWQSGTRM-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.37
Rot. Bonds7

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

[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4147544) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4147544
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C30H37N3O3/c1-22-28(20-33-16-14-32(15-17-33)19-23-6-3-2-4-7-23)35-30(26-8-5-9-27(31)18-26)36-29(22)25-12-10-24(21-34)11-13-25/h2-13,18,22,28-30,34H,14-17,19-21,31H2,1H3
InChIKeyRQHUQZZWQSGTRM-UHFFFAOYSA-N
XLogP4.37
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.37
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-[(2R,4S,5S,6R)-2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6687610
[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 3637178
[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6681868
[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6691495
1-benzyl-3-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6685680
1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6685675
prop-2-enyl N-[3-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
CID 6691404
5-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 5211474
2-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6705911
[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6686462
[4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5047415
N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705900

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 4147544) is [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is RQHUQZZWQSGTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-22-28(20-33-16-14-32(15-17-33)19-23-6-3-2-4-7-23)35-30(26-8-5-9-27(31)18-26)36-29(22)25-12-10-24(21-34)11-13-25/h2-13,18,22,28-30,34H,14-17,19-21,31H2,1H3.
What are the key properties of [4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 487.64 g/mol, XLogP of 4.37, 7 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-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4147544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).