4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

C21H23N3O4 — CID 53384175

IUPAC4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3NC(=O)C2C(=O)NCC(C)C)cc1
InChIInChI=1S/C21H23N3O4/c1-13(2)12-22-19(25)18-20(26)23-17-7-5-4-6-16(17)21(27)24(18)14-8-10-15(28-3)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyQGCACDYHSFZEFM-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.43
Rot. Bonds5

About 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (PubChem CID 53384175) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
PubChem CID53384175
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3NC(=O)C2C(=O)NCC(C)C)cc1
InChIInChI=1S/C21H23N3O4/c1-13(2)12-22-19(25)18-20(26)23-17-7-5-4-6-16(17)21(27)24(18)14-8-10-15(28-3)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyQGCACDYHSFZEFM-UHFFFAOYSA-N
XLogP2.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
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CID 3117510
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
N-[4-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenyl]acetamide
CID 3988866
2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 50808049
2-[4-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 25347550
2-(4-ethylphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2901716
2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3846487
(2R)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006514
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
(2S)-2-(1H-imidazol-2-yl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 95308221
(2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006434

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (CID 53384175) is 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is COc1ccc(N2C(=O)c3ccccc3NC(=O)C2C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The InChIKey is QGCACDYHSFZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(2)12-22-19(25)18-20(26)23-17-7-5-4-6-16(17)21(27)24(18)14-8-10-15(28-3)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 53384175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).