4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide

C19H27N3O3 — CID 47883961

IUPAC4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(N2NC(=O)CCC2=O)cc1
InChIInChI=1S/C19H27N3O3/c1-3-5-6-14(4-2)13-20-19(25)15-7-9-16(10-8-15)22-18(24)12-11-17(23)21-22/h7-10,14H,3-6,11-13H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyKOKQIXPTRHYHMG-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.79
Rot. Bonds8

About 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide

4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide (PubChem CID 47883961) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide.

Molecular Properties

Compound Name4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide
PubChem CID47883961
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(N2NC(=O)CCC2=O)cc1
InChIInChI=1S/C19H27N3O3/c1-3-5-6-14(4-2)13-20-19(25)15-7-9-16(10-8-15)22-18(24)12-11-17(23)21-22/h7-10,14H,3-6,11-13H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyKOKQIXPTRHYHMG-UHFFFAOYSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-4-(3,6-dioxodiazinan-1-yl)benzamide;hydrochloride
CID 119666174
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
N-(2-ethylhexyl)-4-[ethylsulfonyl(methyl)amino]benzamide
CID 133229169
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide
CID 47783140
2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid
CID 119346358
[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid
CID 99738113
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(2S)-2-ethylhexyl]benzamide
CID 8712887
zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
CID 163437681

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide?
The IUPAC name of 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide (CID 47883961) is 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide.
What is the SMILES notation for 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide?
The canonical SMILES for 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide is CCCCC(CC)CNC(=O)c1ccc(N2NC(=O)CCC2=O)cc1.
What is the InChIKey of 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide?
The InChIKey is KOKQIXPTRHYHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-5-6-14(4-2)13-20-19(25)15-7-9-16(10-8-15)22-18(24)12-11-17(23)21-22/h7-10,14H,3-6,11-13H2,1-2H3,(H,20,25)(H,21,23).
What are the key properties of 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide?
4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide has a molecular weight of 345.44 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide is sourced from PubChem (CID 47883961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).