3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C18H26N4O2 — CID 163292584

IUPAC3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)NC1CCNC1
InChIInChI=1S/C18H26N4O2/c1-3-12(2)16-17(23)21-15-7-5-4-6-13(15)11-22(16)18(24)20-14-8-9-19-10-14/h4-7,12,14,16,19H,3,8-11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyMRLBUFGHUJTNEA-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.93
Rot. Bonds3

About 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163292584) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID163292584
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)NC1CCNC1
InChIInChI=1S/C18H26N4O2/c1-3-12(2)16-17(23)21-15-7-5-4-6-13(15)11-22(16)18(24)20-14-8-9-19-10-14/h4-7,12,14,16,19H,3,8-11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyMRLBUFGHUJTNEA-UHFFFAOYSA-N
XLogP1.93
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2S)-butan-2-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 167063098
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-[(3S)-2-oxopiperidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292953
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
(3S)-3-[(2S)-butan-2-yl]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292871
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
(3S)-3-[(2S)-butan-2-yl]-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293317
(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293332
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
3-butan-2-yl-N-(1-methyl-2-oxo-3-pyridinyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293349

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163292584) is 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)NC1CCNC1.
What is the InChIKey of 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is MRLBUFGHUJTNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-12(2)16-17(23)21-15-7-5-4-6-13(15)11-22(16)18(24)20-14-8-9-19-10-14/h4-7,12,14,16,19H,3,8-11H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163292584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).