N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C18H17N3O4 — CID 110666657

IUPACN-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCNC2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c22-17(12-2-7-15-16(10-12)25-11-24-15)20-13-3-5-14(6-4-13)21-9-1-8-19-18(21)23/h2-7,10H,1,8-9,11H2,(H,19,23)(H,20,22)
InChIKeyOIKWECZWXBDBHS-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.59
Rot. Bonds3

About N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110666657) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110666657
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCNC2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c22-17(12-2-7-15-16(10-12)25-11-24-15)20-13-3-5-14(6-4-13)21-9-1-8-19-18(21)23/h2-7,10H,1,8-9,11H2,(H,19,23)(H,20,22)
InChIKeyOIKWECZWXBDBHS-UHFFFAOYSA-N
XLogP2.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]benzamide
CID 110666698
1-(1,3-benzodioxol-5-yl)-1,3-diazinan-2-one
CID 115370915
4-tert-butyl-N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]benzamide
CID 110666699
3-bromo-N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]benzamide
CID 110666688
N-[4-(2-oxoimidazolidin-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 51300167
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 110666665
N-(2,3-dihydro-1H-indol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 63252648
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
3-(dimethylamino)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 51299898
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
4-chloro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 51299854

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 110666657) is N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCCNC2=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OIKWECZWXBDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-17(12-2-7-15-16(10-12)25-11-24-15)20-13-3-5-14(6-4-13)21-9-1-8-19-18(21)23/h2-7,10H,1,8-9,11H2,(H,19,23)(H,20,22).
What are the key properties of N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110666657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).