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

C13H17NO4 — CID 86287110

IUPACN-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
SMILESCN(CC1COCCO1)C(=O)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-14(8-12-9-17-5-6-18-12)13(16)10-3-2-4-11(15)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyAQEGMTMEEWSJFK-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.88
Rot. Bonds3

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

N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide (PubChem CID 86287110) 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-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
PubChem CID86287110
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
SMILESCN(CC1COCCO1)C(=O)c1cccc(O)c1
InChIInChI=1S/C13H17NO4/c1-14(8-12-9-17-5-6-18-12)13(16)10-3-2-4-11(15)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyAQEGMTMEEWSJFK-UHFFFAOYSA-N
XLogP0.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 86285322
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
CID 125439013
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205809
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205808
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 29115615
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-5-oxo-5-phenylpentanamide
CID 99971759
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 97150380
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
3-hydroxy-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 55170280
3-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61435845

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide (CID 86287110) is N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide is CN(CC1COCCO1)C(=O)c1cccc(O)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide?
The InChIKey is AQEGMTMEEWSJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(8-12-9-17-5-6-18-12)13(16)10-3-2-4-11(15)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide?
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide has a molecular weight of 251.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 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-N-methylbenzamide is sourced from PubChem (CID 86287110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).