N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide

C13H15N3O4 — CID 78211627

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
SMILESO=C1CCC(C(=O)NCc2ccc3c(c2)OCO3)NN1
InChIInChI=1S/C13H15N3O4/c17-12-4-2-9(15-16-12)13(18)14-6-8-1-3-10-11(5-8)20-7-19-10/h1,3,5,9,15H,2,4,6-7H2,(H,14,18)(H,16,17)
InChIKeyYRTJSBNSSDODST-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.19
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide (PubChem CID 78211627) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
PubChem CID78211627
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
SMILESO=C1CCC(C(=O)NCc2ccc3c(c2)OCO3)NN1
InChIInChI=1S/C13H15N3O4/c17-12-4-2-9(15-16-12)13(18)14-6-8-1-3-10-11(5-8)20-7-19-10/h1,3,5,9,15H,2,4,6-7H2,(H,14,18)(H,16,17)
InChIKeyYRTJSBNSSDODST-UHFFFAOYSA-N
XLogP-0.19
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-oxodiazinane-3-carboxamide
CID 78270217
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
(2R,5R)-N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 154923238
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119268706
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628324
N-(1,3-benzodioxol-5-ylmethyl)-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 75605911
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78453382
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-methylpyrrol-2-yl)pyrazolidine-3-carboxamide
CID 78081006
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119307661

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide (CID 78211627) is N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide is O=C1CCC(C(=O)NCc2ccc3c(c2)OCO3)NN1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide?
The InChIKey is YRTJSBNSSDODST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-12-4-2-9(15-16-12)13(18)14-6-8-1-3-10-11(5-8)20-7-19-10/h1,3,5,9,15H,2,4,6-7H2,(H,14,18)(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide has a molecular weight of 277.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide is sourced from PubChem (CID 78211627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).