ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H22N2O2 — CID 91068353

IUPACethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC.CC(=O)CC1C(=O)Nc2ccccc2CN1C
InChIInChI=1S/C13H16N2O2.C2H6/c1-9(16)7-12-13(17)14-11-6-4-3-5-10(11)8-15(12)2;1-2/h3-6,12H,7-8H2,1-2H3,(H,14,17);1-2H3
InChIKeyABUAZCZFWIUIQS-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds2

About ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 91068353) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Nameethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID91068353
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC.CC(=O)CC1C(=O)Nc2ccccc2CN1C
InChIInChI=1S/C13H16N2O2.C2H6/c1-9(16)7-12-13(17)14-11-6-4-3-5-10(11)8-15(12)2;1-2/h3-6,12H,7-8H2,1-2H3,(H,14,17);1-2H3
InChIKeyABUAZCZFWIUIQS-UHFFFAOYSA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 91042710
3-(2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 145472008
3-(2-oxopropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 11171721
4-acetyl-3-cyclohexyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292969
(3S)-N,N-dimethyl-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293110
2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292691
4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365388
4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 22632686
3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365688
3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 115949461
4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365938
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 91068353) is ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC.CC(=O)CC1C(=O)Nc2ccccc2CN1C.
What is the InChIKey of ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is ABUAZCZFWIUIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C2H6/c1-9(16)7-12-13(17)14-11-6-4-3-5-10(11)8-15(12)2;1-2/h3-6,12H,7-8H2,1-2H3,(H,14,17);1-2H3.
What are the key properties of ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 91068353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).