ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate

C14H19N3O3 — CID 73370619

IUPACethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CNC(Nc2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H19N3O3/c1-3-20-13(19)11-8-15-14(17-12(11)18)16-10-6-4-9(2)5-7-10/h4-7,11,14-16H,3,8H2,1-2H3,(H,17,18)
InChIKeyXBTBFRQOPDDOPN-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.59
Rot. Bonds4

About ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate

ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate (PubChem CID 73370619) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate
PubChem CID73370619
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CNC(Nc2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H19N3O3/c1-3-20-13(19)11-8-15-14(17-12(11)18)16-10-6-4-9(2)5-7-10/h4-7,11,14-16H,3,8H2,1-2H3,(H,17,18)
InChIKeyXBTBFRQOPDDOPN-UHFFFAOYSA-N
XLogP0.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one
CID 78496511
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 142193926
ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate
CID 12802325
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7162198
(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid
CID 14442454
ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
CID 84582093
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate (CID 73370619) is ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CNC(Nc2ccc(C)cc2)NC1=O.
What is the InChIKey of ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is XBTBFRQOPDDOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-20-13(19)11-8-15-14(17-12(11)18)16-10-6-4-9(2)5-7-10/h4-7,11,14-16H,3,8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate?
ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylanilino)-4-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 73370619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).