3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol

C23H30N4O4 — CID 91048444

IUPAC3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(-c2ncn(CCC(C)(C)NCC(O)c3cccc(O)c3CO)n2)cc1
InChIInChI=1S/C23H30N4O4/c1-23(2,25-13-21(30)18-5-4-6-20(29)19(18)14-28)11-12-27-15-24-22(26-27)16-7-9-17(31-3)10-8-16/h4-10,15,21,25,28-30H,11-14H2,1-3H3
InChIKeyDEINYNRZUZJWDR-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.64
Rot. Bonds10

About 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol

3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 91048444) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID91048444
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(-c2ncn(CCC(C)(C)NCC(O)c3cccc(O)c3CO)n2)cc1
InChIInChI=1S/C23H30N4O4/c1-23(2,25-13-21(30)18-5-4-6-20(29)19(18)14-28)11-12-27-15-24-22(26-27)16-7-9-17(31-3)10-8-16/h4-10,15,21,25,28-30H,11-14H2,1-3H3
InChIKeyDEINYNRZUZJWDR-UHFFFAOYSA-N
XLogP2.64
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol with MolForge

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Related Compounds

methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate
CID 68878783
3-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-1-ol
CID 141010071
1-(2,5-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903994
3-[[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]-2,3-dimethylbutan-2-ol
CID 103993463
N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 11454901
[4-[[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]sulfonyl]phenyl]methanol
CID 164807043
2-[4-[4-(hydroxymethyl)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 135597460
8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 59017260
2-[[4-[4-(2-hydroxyethoxy)phenyl]-2-methylbutan-2-yl]amino]-1-phenylethanol
CID 13079634
(1R)-1-(6-amino-3-pyridinyl)-2-[[4-(3-methoxyphenyl)-2-methylbutan-2-yl]amino]ethanol
CID 14747871
2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 82313995
(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
CID 70597929

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol (CID 91048444) is 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol is COc1ccc(-c2ncn(CCC(C)(C)NCC(O)c3cccc(O)c3CO)n2)cc1.
What is the InChIKey of 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is DEINYNRZUZJWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-23(2,25-13-21(30)18-5-4-6-20(29)19(18)14-28)11-12-27-15-24-22(26-27)16-7-9-17(31-3)10-8-16/h4-10,15,21,25,28-30H,11-14H2,1-3H3.
What are the key properties of 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol?
3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 426.52 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 91048444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).