ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C23H25N3O5 — CID 53060872

IUPACethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)NCc2cccc(OC)c2)c2ccccc2N1
InChIInChI=1S/C23H25N3O5/c1-3-31-23(29)13-17-12-22(28)26(20-10-5-4-9-19(20)25-17)15-21(27)24-14-16-7-6-8-18(11-16)30-2/h4-12,25H,3,13-15H2,1-2H3,(H,24,27)
InChIKeyOSLIVFCSLXUVLE-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.61
Rot. Bonds8

About ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060872) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060872
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)NCc2cccc(OC)c2)c2ccccc2N1
InChIInChI=1S/C23H25N3O5/c1-3-31-23(29)13-17-12-22(28)26(20-10-5-4-9-19(20)25-17)15-21(27)24-14-16-7-6-8-18(11-16)30-2/h4-12,25H,3,13-15H2,1-2H3,(H,24,27)
InChIKeyOSLIVFCSLXUVLE-UHFFFAOYSA-N
XLogP2.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060949
ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066167
ethyl 2-[4-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061146
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 22583355
ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 95066047
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 24605753
methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53002966
N-[(3-methoxyphenyl)methyl]-2-[(4R)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7242813
2-(2,5-dioxo-4-propylimidazolidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 24608265
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060872) is ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2cccc(OC)c2)c2ccccc2N1.
What is the InChIKey of ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is OSLIVFCSLXUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-3-31-23(29)13-17-12-22(28)26(20-10-5-4-9-19(20)25-17)15-21(27)24-14-16-7-6-8-18(11-16)30-2/h4-12,25H,3,13-15H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 423.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).