4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid

C19H19Cl2NO4 — CID 122033369

IUPAC4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid
SMILESCCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19Cl2NO4/c1-2-26-19(25)17(9-13-7-15(20)10-16(21)8-13)22-11-12-3-5-14(6-4-12)18(23)24/h3-8,10,17,22H,2,9,11H2,1H3,(H,23,24)
InChIKeyLKAWSMWWGCQMQB-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.96
Rot. Bonds8

About 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid

4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid (PubChem CID 122033369) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid
PubChem CID122033369
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid
SMILESCCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19Cl2NO4/c1-2-26-19(25)17(9-13-7-15(20)10-16(21)8-13)22-11-12-3-5-14(6-4-12)18(23)24/h3-8,10,17,22H,2,9,11H2,1H3,(H,23,24)
InChIKeyLKAWSMWWGCQMQB-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
CID 174370593
ethyl 3-(3,5-dichlorophenyl)-2-(piperidin-4-ylmethylamino)propanoate
CID 120853371
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
CID 70059396
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate
CID 85049917
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid (CID 122033369) is 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid is CCOC(=O)C(Cc1cc(Cl)cc(Cl)c1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The InChIKey is LKAWSMWWGCQMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-2-26-19(25)17(9-13-7-15(20)10-16(21)8-13)22-11-12-3-5-14(6-4-12)18(23)24/h3-8,10,17,22H,2,9,11H2,1H3,(H,23,24).
What are the key properties of 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid?
4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid has a molecular weight of 396.27 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).