N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide

C13H17NO4 — CID 82829560

IUPACN-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCC1COCCO1
InChIInChI=1S/C13H17NO4/c1-9-11(3-2-4-12(9)15)13(16)14-7-10-8-17-5-6-18-10/h2-4,10,15H,5-8H2,1H3,(H,14,16)
InChIKeyNRAVATGNXVEJQO-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.85
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide

N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide (PubChem CID 82829560) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
PubChem CID82829560
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCC1COCCO1
InChIInChI=1S/C13H17NO4/c1-9-11(3-2-4-12(9)15)13(16)14-7-10-8-17-5-6-18-10/h2-4,10,15H,5-8H2,1H3,(H,14,16)
InChIKeyNRAVATGNXVEJQO-UHFFFAOYSA-N
XLogP0.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide
CID 125156806
N-[(4-ethylmorpholin-2-yl)methyl]-3-hydroxy-2-methylbenzamide
CID 115869037
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 125120548
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
N-(1,4-dioxan-2-ylmethyl)-5-methyl-2-(methylamino)benzamide
CID 62510212
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-5-methylbenzamide
CID 62509083
N-(1,4-dioxan-2-ylmethyl)-2-morpholin-4-ylbenzamide
CID 77086310
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorobenzoyl)benzamide
CID 71938613
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(4-fluorobenzoyl)benzamide
CID 97013900

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide (CID 82829560) is N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide?
The InChIKey is NRAVATGNXVEJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-11(3-2-4-12(9)15)13(16)14-7-10-8-17-5-6-18-10/h2-4,10,15H,5-8H2,1H3,(H,14,16).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide?
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide has a molecular weight of 251.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 82829560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).