1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one

C17H24N2O — CID 70931470

IUPAC1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one
SMILESCCCCN1C(=O)CN=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H24N2O/c1-5-6-11-19-14-10-8-7-9-13(14)16(17(2,3)4)18-12-15(19)20/h7-10H,5-6,11-12H2,1-4H3
InChIKeyXUHSGQXPMZSRTN-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.67
Rot. Bonds3

About 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one

1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one (PubChem CID 70931470) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one
PubChem CID70931470
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one
SMILESCCCCN1C(=O)CN=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H24N2O/c1-5-6-11-19-14-10-8-7-9-13(14)16(17(2,3)4)18-12-15(19)20/h7-10H,5-6,11-12H2,1-4H3
InChIKeyXUHSGQXPMZSRTN-UHFFFAOYSA-N
XLogP3.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one
CID 21480453
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618
1-butyl-3-methylidenequinoline-2,4-dione
CID 59034241
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346725
1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323
diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 135067401
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one (CID 70931470) is 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one is CCCCN1C(=O)CN=C(C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is XUHSGQXPMZSRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-6-11-19-14-10-8-7-9-13(14)16(17(2,3)4)18-12-15(19)20/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one?
1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-tert-butyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70931470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).