[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate

C21H21N3O4 — CID 42921097

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESCC(OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-15(21(27)23(2)16-8-4-3-5-9-16)28-20(26)12-13-24-18-11-7-6-10-17(18)19(25)14-22-24/h3-11,14-15H,12-13H2,1-2H3
InChIKeyBEJNNRIKLXVMDA-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.38
Rot. Bonds6

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 42921097) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID42921097
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESCC(OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-15(21(27)23(2)16-8-4-3-5-9-16)28-20(26)12-13-24-18-11-7-6-10-17(18)19(25)14-22-24/h3-11,14-15H,12-13H2,1-2H3
InChIKeyBEJNNRIKLXVMDA-UHFFFAOYSA-N
XLogP2.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444335
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444304
N-benzyl-3-(4-oxocinnolin-1-yl)-N-phenylpropanamide
CID 134015451
3-(4-oxocinnolin-1-yl)-N-propan-2-ylpropanamide
CID 47123641
N-methyl-N-naphthalen-1-yl-3-(4-oxocinnolin-1-yl)propanamide
CID 86834839
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 46645908
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 42920931
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
1-(3-methylphenyl)ethyl 2-(4-oxocinnolin-1-yl)acetate
CID 56806353
N-(3-methyl-1-phenylbutyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 42896905
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate (CID 42921097) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate is CC(OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is BEJNNRIKLXVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-15(21(27)23(2)16-8-4-3-5-9-16)28-20(26)12-13-24-18-11-7-6-10-17(18)19(25)14-22-24/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 379.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 42921097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).