2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

C20H19ClN4O4 — CID 146124970

IUPAC2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESCC(NC(=O)C(C)n1nnc2cc(Cl)ccc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClN4O4/c1-11(13-3-6-17-18(9-13)29-8-7-28-17)22-19(26)12(2)25-20(27)15-5-4-14(21)10-16(15)23-24-25/h3-6,9-12H,7-8H2,1-2H3,(H,22,26)
InChIKeyRXGQYSKBNCYUHH-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.65
Rot. Bonds4

About 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (PubChem CID 146124970) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
PubChem CID146124970
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESCC(NC(=O)C(C)n1nnc2cc(Cl)ccc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClN4O4/c1-11(13-3-6-17-18(9-13)29-8-7-28-17)22-19(26)12(2)25-20(27)15-5-4-14(21)10-16(15)23-24-25/h3-6,9-12H,7-8H2,1-2H3,(H,22,26)
InChIKeyRXGQYSKBNCYUHH-UHFFFAOYSA-N
XLogP2.65
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840014
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021113
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059320
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The IUPAC name of 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (CID 146124970) is 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The canonical SMILES for 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is CC(NC(=O)C(C)n1nnc2cc(Cl)ccc2c1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The InChIKey is RXGQYSKBNCYUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-11(13-3-6-17-18(9-13)29-8-7-28-17)22-19(26)12(2)25-20(27)15-5-4-14(21)10-16(15)23-24-25/h3-6,9-12H,7-8H2,1-2H3,(H,22,26).
What are the key properties of 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide has a molecular weight of 414.85 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is sourced from PubChem (CID 146124970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).