[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate

C24H28N2O6 — CID 43023064

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)cc1OC
InChIInChI=1S/C24H28N2O6/c1-4-5-12-31-20-11-10-17(14-21(20)30-3)24(29)32-15-23(28)26-16(2)13-22(27)25-18-8-6-7-9-19(18)26/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,25,27)
InChIKeyRVIOTAUBSSOXCP-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.79
Rot. Bonds8

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 43023064) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
PubChem CID43023064
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)cc1OC
InChIInChI=1S/C24H28N2O6/c1-4-5-12-31-20-11-10-17(14-21(20)30-3)24(29)32-15-23(28)26-16(2)13-22(27)25-18-8-6-7-9-19(18)26/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,25,27)
InChIKeyRVIOTAUBSSOXCP-UHFFFAOYSA-N
XLogP3.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 43023413
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11920730
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 46805913
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 46804963
(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30344865

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (CID 43023064) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)cc1OC.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is RVIOTAUBSSOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-5-12-31-20-11-10-17(14-21(20)30-3)24(29)32-15-23(28)26-16(2)13-22(27)25-18-8-6-7-9-19(18)26/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,25,27).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 440.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 43023064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).