[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate

C19H20Cl2N2O3 — CID 8532627

IUPAC[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-12(14-6-9-16(20)17(21)10-14)22-18(24)11-26-19(25)13-4-7-15(8-5-13)23(2)3/h4-10,12H,11H2,1-3H3,(H,22,24)/t12-/m1/s1
InChIKeyHBOSLDAZTFRKFA-GFCCVEGCSA-N
MW395.29 g/mol
LogP4.09
Rot. Bonds6

About [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 8532627) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID8532627
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-12(14-6-9-16(20)17(21)10-14)22-18(24)11-26-19(25)13-4-7-15(8-5-13)23(2)3/h4-10,12H,11H2,1-3H3,(H,22,24)/t12-/m1/s1
InChIKeyHBOSLDAZTFRKFA-GFCCVEGCSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819019
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 31395963
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 46789450
4-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931207
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 8532627) is [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is HBOSLDAZTFRKFA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-12(14-6-9-16(20)17(21)10-14)22-18(24)11-26-19(25)13-4-7-15(8-5-13)23(2)3/h4-10,12H,11H2,1-3H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 395.29 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 8532627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).