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

C23H26N2O5 — CID 46804963

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)cc1
InChIInChI=1S/C23H26N2O5/c1-16-9-11-18(12-10-16)29-13-5-8-23(28)30-15-22(27)25-17(2)14-21(26)24-19-6-3-4-7-20(19)25/h3-4,6-7,9-12,17H,5,8,13-15H2,1-2H3,(H,24,26)
InChIKeyDAWXNBMSYPRKGD-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.46
Rot. Bonds7

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

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate (PubChem CID 46804963) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
PubChem CID46804963
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)cc1
InChIInChI=1S/C23H26N2O5/c1-16-9-11-18(12-10-16)29-13-5-8-23(28)30-15-22(27)25-17(2)14-21(26)24-19-6-3-4-7-20(19)25/h3-4,6-7,9-12,17H,5,8,13-15H2,1-2H3,(H,24,26)
InChIKeyDAWXNBMSYPRKGD-UHFFFAOYSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] 4-(4-chloro-3-methylphenoxy)butanoate
CID 46805105
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 46805913
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 42927653
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128667
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 46805908
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11920730
(4R)-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533545
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 55356789
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3-(4-methylphenoxy)propanoate
CID 55458460

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-(4-methylphenoxy)butanoate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate (CID 46804963) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate is Cc1ccc(OCCCC(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)cc1.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The InChIKey is DAWXNBMSYPRKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16-9-11-18(12-10-16)29-13-5-8-23(28)30-15-22(27)25-17(2)14-21(26)24-19-6-3-4-7-20(19)25/h3-4,6-7,9-12,17H,5,8,13-15H2,1-2H3,(H,24,26).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate has a molecular weight of 410.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methylphenoxy)butanoate is sourced from PubChem (CID 46804963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).