methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C22H23N3O4 — CID 53060785

IUPACmethyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCc1cccc(NC(=O)CN2C(=O)C=C(CC(=O)OC)Nc3ccccc32)c1
InChIInChI=1S/C22H23N3O4/c1-3-15-7-6-8-16(11-15)24-20(26)14-25-19-10-5-4-9-18(19)23-17(12-21(25)27)13-22(28)29-2/h4-12,23H,3,13-14H2,1-2H3,(H,24,26)
InChIKeyALKBBGOGJPITGM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060785) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060785
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCc1cccc(NC(=O)CN2C(=O)C=C(CC(=O)OC)Nc3ccccc32)c1
InChIInChI=1S/C22H23N3O4/c1-3-15-7-6-8-16(11-15)24-20(26)14-25-19-10-5-4-9-18(19)23-17(12-21(25)27)13-22(28)29-2/h4-12,23H,3,13-14H2,1-2H3,(H,24,26)
InChIKeyALKBBGOGJPITGM-UHFFFAOYSA-N
XLogP3.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[1-[2-(3-bromoanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770560
methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 46297483
methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53002966
methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060794
methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770471
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060843
methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060803
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060872
ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 93065338
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060785) is methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCc1cccc(NC(=O)CN2C(=O)C=C(CC(=O)OC)Nc3ccccc32)c1.
What is the InChIKey of methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is ALKBBGOGJPITGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-15-7-6-8-16(11-15)24-20(26)14-25-19-10-5-4-9-18(19)23-17(12-21(25)27)13-22(28)29-2/h4-12,23H,3,13-14H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 393.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).