(3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C19H21N3O3 — CID 164643291

IUPAC(3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCOc1cccc(NC(=O)N2Cc3ccccc3NC(=O)[C@@H]2C)c1
InChIInChI=1S/C19H21N3O3/c1-3-25-16-9-6-8-15(11-16)20-19(24)22-12-14-7-4-5-10-17(14)21-18(23)13(22)2/h4-11,13H,3,12H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1
InChIKeyRJLLWDQGXGAVJU-ZDUSSCGKSA-N
MW339.40 g/mol
LogP3.46
Rot. Bonds3

About (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 164643291) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID164643291
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCOc1cccc(NC(=O)N2Cc3ccccc3NC(=O)[C@@H]2C)c1
InChIInChI=1S/C19H21N3O3/c1-3-25-16-9-6-8-15(11-16)20-19(24)22-12-14-7-4-5-10-17(14)21-18(23)13(22)2/h4-11,13H,3,12H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1
InChIKeyRJLLWDQGXGAVJU-ZDUSSCGKSA-N
XLogP3.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747242
N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790154
3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 115949461
2-[2-(3-ethoxyanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108687
(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 121278001
N-(3-methoxyphenyl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 51537746
N-(3,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790159
3-methyl-4-(1-methylpyrazole-4-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365842
(4R)-4-(4-ethoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747339
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
N-[3-(difluoromethoxy)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869916
N-(3-ethoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 136571741

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 164643291) is (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CCOc1cccc(NC(=O)N2Cc3ccccc3NC(=O)[C@@H]2C)c1.
What is the InChIKey of (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is RJLLWDQGXGAVJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-25-16-9-6-8-15(11-16)20-19(24)22-12-14-7-4-5-10-17(14)21-18(23)13(22)2/h4-11,13H,3,12H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1.
What are the key properties of (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
(3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-ethoxyphenyl)-3-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 164643291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).