(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C20H18Cl2N4O4 — CID 4816410

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N4O4/c1-11(2)17(23-18(27)13-8-7-12(21)9-15(13)22)20(29)30-10-26-19(28)14-5-3-4-6-16(14)24-25-26/h3-9,11,17H,10H2,1-2H3,(H,23,27)
InChIKeyJBFVWYRSGWFZRM-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.05
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 4816410) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID4816410
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N4O4/c1-11(2)17(23-18(27)13-8-7-12(21)9-15(13)22)20(29)30-10-26-19(28)14-5-3-4-6-16(14)24-25-26/h3-9,11,17H,10H2,1-2H3,(H,23,27)
InChIKeyJBFVWYRSGWFZRM-UHFFFAOYSA-N
XLogP3.05
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847816
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270857
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2126269
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 4040828
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885000
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 18230809
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 4816410) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is JBFVWYRSGWFZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-11(2)17(23-18(27)13-8-7-12(21)9-15(13)22)20(29)30-10-26-19(28)14-5-3-4-6-16(14)24-25-26/h3-9,11,17H,10H2,1-2H3,(H,23,27).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 449.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4816410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).