5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide

C20H20N4O5 — CID 42923680

IUPAC5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)C1=O
InChIInChI=1S/C20H20N4O5/c1-11-20(28)24(15-4-2-3-5-16(15)29-11)7-6-17(25)23-14-9-12(18(21)26)8-13(10-14)19(22)27/h2-5,8-11H,6-7H2,1H3,(H2,21,26)(H2,22,27)(H,23,25)
InChIKeyVJTAKHHHFJZUBQ-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.03
Rot. Bonds6

About 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide

5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide (PubChem CID 42923680) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
PubChem CID42923680
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)C1=O
InChIInChI=1S/C20H20N4O5/c1-11-20(28)24(15-4-2-3-5-16(15)29-11)7-6-17(25)23-14-9-12(18(21)26)8-13(10-14)19(22)27/h2-5,8-11H,6-7H2,1H3,(H2,21,26)(H2,22,27)(H,23,25)
InChIKeyVJTAKHHHFJZUBQ-UHFFFAOYSA-N
XLogP1.03
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647504
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-N-propylbenzamide
CID 55894706
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
CID 46584733
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 55720079
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119618679
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide (CID 42923680) is 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide is CC1Oc2ccccc2N(CCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)C1=O.
What is the InChIKey of 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide?
The InChIKey is VJTAKHHHFJZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-11-20(28)24(15-4-2-3-5-16(15)29-11)7-6-17(25)23-14-9-12(18(21)26)8-13(10-14)19(22)27/h2-5,8-11H,6-7H2,1H3,(H2,21,26)(H2,22,27)(H,23,25).
What are the key properties of 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide?
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 42923680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).