methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

C23H25N3O4 — CID 53033443

IUPACmethyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2N1
InChIInChI=1S/C23H25N3O4/c1-14-9-15(2)23(16(3)10-14)25-20(27)13-26-19-8-6-5-7-18(19)24-17(11-21(26)28)12-22(29)30-4/h5-11,24H,12-13H2,1-4H3,(H,25,27)
InChIKeyJPWKILWVXLFSOF-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53033443) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53033443
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2N1
InChIInChI=1S/C23H25N3O4/c1-14-9-15(2)23(16(3)10-14)25-20(27)13-26-19-8-6-5-7-18(19)24-17(11-21(26)28)12-22(29)30-4/h5-11,24H,12-13H2,1-4H3,(H,25,27)
InChIKeyJPWKILWVXLFSOF-UHFFFAOYSA-N
XLogP3.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-[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-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53002966
ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060949
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-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
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-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate
CID 53005454
ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 93065338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (CID 53033443) is methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is COC(=O)CC1=CC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2N1.
What is the InChIKey of methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is JPWKILWVXLFSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-9-15(2)23(16(3)10-14)25-20(27)13-26-19-8-6-5-7-18(19)24-17(11-21(26)28)12-22(29)30-4/h5-11,24H,12-13H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53033443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).