N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide

C12H17NO5 — CID 114008304

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(=O)NC(CO)(CO)CO)ccc1O
InChIInChI=1S/C12H17NO5/c1-8-4-9(2-3-10(8)17)11(18)13-12(5-14,6-15)7-16/h2-4,14-17H,5-7H2,1H3,(H,13,18)
InChIKeyWYSXXCSPDAWLBT-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.85
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide (PubChem CID 114008304) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide
PubChem CID114008304
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(=O)NC(CO)(CO)CO)ccc1O
InChIInChI=1S/C12H17NO5/c1-8-4-9(2-3-10(8)17)11(18)13-12(5-14,6-15)7-16/h2-4,14-17H,5-7H2,1H3,(H,13,18)
InChIKeyWYSXXCSPDAWLBT-UHFFFAOYSA-N
XLogP-0.85
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylbenzamide
CID 103957694
4-hydroxy-3-methyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 103955509
3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
N-(2-cyanopropan-2-yl)-4-hydroxy-3-methylbenzamide
CID 103957007
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
N-(1-amino-2-cyclopropylpropan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107672234
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-methylpyridine-3-carboxamide
CID 107846996
4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340
4-hydroxy-N-(3-hydroxybutyl)-3-methylbenzamide
CID 103956091
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methylfuran-3-carboxamide
CID 107845649
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 107843435

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide (CID 114008304) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide is Cc1cc(C(=O)NC(CO)(CO)CO)ccc1O.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide?
The InChIKey is WYSXXCSPDAWLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-8-4-9(2-3-10(8)17)11(18)13-12(5-14,6-15)7-16/h2-4,14-17H,5-7H2,1H3,(H,13,18).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide has a molecular weight of 255.27 g/mol, XLogP of -0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide is sourced from PubChem (CID 114008304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).