ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C23H24N4O7 — CID 55395775

IUPACethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O7/c1-5-33-19-11-14(17(27(30)31)12-18(19)32-4)22(28)26-21-20(23(29)34-6-2)13(3)24-15-9-7-8-10-16(15)25-21/h7-12,24H,5-6H2,1-4H3,(H,25,26,28)
InChIKeyXZYZJSPONBIIEE-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55395775) has the molecular formula C23H24N4O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55395775
Molecular FormulaC23H24N4O7
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Nameethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O7/c1-5-33-19-11-14(17(27(30)31)12-18(19)32-4)22(28)26-21-20(23(29)34-6-2)13(3)24-15-9-7-8-10-16(15)25-21/h7-12,24H,5-6H2,1-4H3,(H,25,26,28)
InChIKeyXZYZJSPONBIIEE-UHFFFAOYSA-N
XLogP3.72
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55395775) is ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is XZYZJSPONBIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7/c1-5-33-19-11-14(17(27(30)31)12-18(19)32-4)22(28)26-21-20(23(29)34-6-2)13(3)24-15-9-7-8-10-16(15)25-21/h7-12,24H,5-6H2,1-4H3,(H,25,26,28).
What are the key properties of ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55395775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).