N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane

C16H25NO3 — CID 178150014

IUPACN-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
SMILESCC.Cc1ccc(C(=O)NCC2COCCO2)c(C)c1
InChIInChI=1S/C14H19NO3.C2H6/c1-10-3-4-13(11(2)7-10)14(16)15-8-12-9-17-5-6-18-12;1-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16);1-2H3
InChIKeyXDWIHCKPJIULNF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.47
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane

N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane (PubChem CID 178150014) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
PubChem CID178150014
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
SMILESCC.Cc1ccc(C(=O)NCC2COCCO2)c(C)c1
InChIInChI=1S/C14H19NO3.C2H6/c1-10-3-4-13(11(2)7-10)14(16)15-8-12-9-17-5-6-18-12;1-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16);1-2H3
InChIKeyXDWIHCKPJIULNF-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-5-methylbenzamide
CID 62509083
N-(1,4-dioxan-2-ylmethyl)-5-methyl-2-(methylamino)benzamide
CID 62510212
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
5-amino-2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 61102161
1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 167920742
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 125120548
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane (CID 178150014) is N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane is CC.Cc1ccc(C(=O)NCC2COCCO2)c(C)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane?
The InChIKey is XDWIHCKPJIULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C2H6/c1-10-3-4-13(11(2)7-10)14(16)15-8-12-9-17-5-6-18-12;1-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16);1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane?
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane has a molecular weight of 279.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane is sourced from PubChem (CID 178150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).