1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C21H27BrN2O4 — CID 175895842

IUPAC1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(Br)cc(NCc2ccc(CN3CC(O)C(O)C(O)C3CO)cc2)c1
InChIInChI=1S/C21H27BrN2O4/c1-13-6-16(22)8-17(7-13)23-9-14-2-4-15(5-3-14)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3
InChIKeyOZCWOWOQOKWAIK-UHFFFAOYSA-N
MW451.36 g/mol
LogP1.63
Rot. Bonds6

About 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 175895842) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID175895842
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(Br)cc(NCc2ccc(CN3CC(O)C(O)C(O)C3CO)cc2)c1
InChIInChI=1S/C21H27BrN2O4/c1-13-6-16(22)8-17(7-13)23-9-14-2-4-15(5-3-14)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3
InChIKeyOZCWOWOQOKWAIK-UHFFFAOYSA-N
XLogP1.63
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 175895842) is 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is Cc1cc(Br)cc(NCc2ccc(CN3CC(O)C(O)C(O)C3CO)cc2)c1.
What is the InChIKey of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OZCWOWOQOKWAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-13-6-16(22)8-17(7-13)23-9-14-2-4-15(5-3-14)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3.
What are the key properties of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 451.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 175895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).