ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate

C23H27Cl2NO4 — CID 68870481

IUPACethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)CC(C(=O)OCC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2NO4/c1-3-29-22(27)12-13-26(15-17-8-6-5-7-9-17)16-19(23(28)30-4-2)18-10-11-20(24)21(25)14-18/h5-11,14,19H,3-4,12-13,15-16H2,1-2H3
InChIKeyOBIAVDLNZXJSNA-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.10
Rot. Bonds11

About ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate

ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate (PubChem CID 68870481) has the molecular formula C23H27Cl2NO4 and a molecular weight of 452.38 g/mol. Its IUPAC name is ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate
PubChem CID68870481
Molecular FormulaC23H27Cl2NO4
Molecular Weight452.38 g/mol
Exact Mass451.13
IUPAC Nameethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)CC(C(=O)OCC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2NO4/c1-3-29-22(27)12-13-26(15-17-8-6-5-7-9-17)16-19(23(28)30-4-2)18-10-11-20(24)21(25)14-18/h5-11,14,19H,3-4,12-13,15-16H2,1-2H3
InChIKeyOBIAVDLNZXJSNA-UHFFFAOYSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
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CID 92856160
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
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ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
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ethyl 3-(N-benzoyl-3,4-dichloroanilino)propanoate
CID 90470373
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 3541865
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate?
The IUPAC name of ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate (CID 68870481) is ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate is CCOC(=O)CCN(Cc1ccccc1)CC(C(=O)OCC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate?
The InChIKey is OBIAVDLNZXJSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO4/c1-3-29-22(27)12-13-26(15-17-8-6-5-7-9-17)16-19(23(28)30-4-2)18-10-11-20(24)21(25)14-18/h5-11,14,19H,3-4,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate?
ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate has a molecular weight of 452.38 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 68870481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).