ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate

C16H22N2O4 — CID 118738648

IUPACethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
SMILESCCOC(=O)N1CCC(OC)c2ccccc2N(C)C(=O)C1
InChIInChI=1S/C16H22N2O4/c1-4-22-16(20)18-10-9-14(21-3)12-7-5-6-8-13(12)17(2)15(19)11-18/h5-8,14H,4,9-11H2,1-3H3
InChIKeyIAWJRHHLELNKCO-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.20
Rot. Bonds2

About ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate

ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate (PubChem CID 118738648) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
PubChem CID118738648
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
SMILESCCOC(=O)N1CCC(OC)c2ccccc2N(C)C(=O)C1
InChIInChI=1S/C16H22N2O4/c1-4-22-16(20)18-10-9-14(21-3)12-7-5-6-8-13(12)17(2)15(19)11-18/h5-8,14H,4,9-11H2,1-3H3
InChIKeyIAWJRHHLELNKCO-UHFFFAOYSA-N
XLogP2.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate with MolForge

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Related Compounds

Phenylmethyl 2,3-dihydro-1H-indole-1-carboxylate
CID 4935693
[3-[4-(2-Methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007
2H-3,1-Benzoxazine-1(4H)-acetamide, 2-oxo-
CID 215288
1-Methyl-2-oxo-1,2-dihydro-4-quinolinyl diethylcarbamate
CID 824966
Benzyl {2-[(4-iodo-2-methylphenyl)amino]-2-oxoethyl}carbamate
CID 1521658
Benzyl 2-methoxyquinoline-1(2H)-carboxylate
CID 207813
Benzyl {2-[(2-methylphenyl)amino]-2-oxoethyl}carbamate
CID 683902
2-(2,3-dihydroindol-1-yl)-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 53511888
1-Phenylethyl 4-phenylpiperazine-1-carboxylate
CID 86089046
Ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate
CID 118738559
N-ethyl-7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxamide
CID 118738560
2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide
CID 118738561

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The IUPAC name of ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate (CID 118738648) is ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The canonical SMILES for ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate is CCOC(=O)N1CCC(OC)c2ccccc2N(C)C(=O)C1.
What is the InChIKey of ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The InChIKey is IAWJRHHLELNKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-22-16(20)18-10-9-14(21-3)12-7-5-6-8-13(12)17(2)15(19)11-18/h5-8,14H,4,9-11H2,1-3H3.
What are the key properties of ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate is sourced from PubChem (CID 118738648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).