2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C15H22N2O — CID 20896301

IUPAC2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC(C)CCN1C(=O)CC(C)Nc2ccccc21
InChIInChI=1S/C15H22N2O/c1-11(2)8-9-17-14-7-5-4-6-13(14)16-12(3)10-15(17)18/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyHWXNVWRXUZCCQJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.27
Rot. Bonds3

About 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one

2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 20896301) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID20896301
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC(C)CCN1C(=O)CC(C)Nc2ccccc21
InChIInChI=1S/C15H22N2O/c1-11(2)8-9-17-14-7-5-4-6-13(14)16-12(3)10-15(17)18/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyHWXNVWRXUZCCQJ-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 96571506
(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 92736534
5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 71671010
5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896304
5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896316
(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 26741923
3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one
CID 117015913
3-methyl-1-(2-methylpropyl)-3,4-dihydroquinoxalin-2-one
CID 82156979
2,4-dimethyl-2,3-dihydro-1H-quinoxaline;ethane
CID 156796613
1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909583
1-(4-methylpentyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 83169240
(3R)-1-butyl-3-methyl-3,4-dihydroquinoxalin-2-one
CID 94764092

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 20896301) is 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC(C)CCN1C(=O)CC(C)Nc2ccccc21.
What is the InChIKey of 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is HWXNVWRXUZCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)8-9-17-14-7-5-4-6-13(14)16-12(3)10-15(17)18/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 20896301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).