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

C21H21N3O5 — CID 50770471

IUPACmethyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(OC)cc2)c2ccccc2N1
InChIInChI=1S/C21H21N3O5/c1-28-16-9-7-14(8-10-16)23-19(25)13-24-18-6-4-3-5-17(18)22-15(11-20(24)26)12-21(27)29-2/h3-11,22H,12-13H2,1-2H3,(H,23,25)
InChIKeyOYFZKCSFVMWZBI-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.54
Rot. Bonds6

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

methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 50770471) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID50770471
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(OC)cc2)c2ccccc2N1
InChIInChI=1S/C21H21N3O5/c1-28-16-9-7-14(8-10-16)23-19(25)13-24-18-6-4-3-5-17(18)22-15(11-20(24)26)12-21(27)29-2/h3-11,22H,12-13H2,1-2H3,(H,23,25)
InChIKeyOYFZKCSFVMWZBI-UHFFFAOYSA-N
XLogP2.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[2-(4-methoxyanilino)-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-(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-(3-bromoanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770560
methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060785
methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 46297483
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060843
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
2-(3-hydroxy-2-oxo-3-phenylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 53144266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 50770471) is methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is COC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(OC)cc2)c2ccccc2N1.
What is the InChIKey of methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is OYFZKCSFVMWZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-16-9-7-14(8-10-16)23-19(25)13-24-18-6-4-3-5-17(18)22-15(11-20(24)26)12-21(27)29-2/h3-11,22H,12-13H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 395.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 50770471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).