ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate

C14H18N2O3 — CID 3877893

IUPACethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate
SMILESCCOC(=O)CN1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C14H18N2O3/c1-3-19-14(18)9-16-10(2)8-13(17)15-11-6-4-5-7-12(11)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyQLROZEUYLDKMOP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.79
Rot. Bonds3

About ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate

ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate (PubChem CID 3877893) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate
PubChem CID3877893
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate
SMILESCCOC(=O)CN1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C14H18N2O3/c1-3-19-14(18)9-16-10(2)8-13(17)15-11-6-4-5-7-12(11)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyQLROZEUYLDKMOP-UHFFFAOYSA-N
XLogP1.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate (CID 3877893) is ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate is CCOC(=O)CN1c2ccccc2NC(=O)CC1C.
What is the InChIKey of ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate?
The InChIKey is QLROZEUYLDKMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-19-14(18)9-16-10(2)8-13(17)15-11-6-4-5-7-12(11)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate?
ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate has a molecular weight of 262.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetate is sourced from PubChem (CID 3877893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).