4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid

C19H20ClNO3 — CID 119180616

IUPAC4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCC(c1ccccc1Cl)N(C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20ClNO3/c1-13(16-5-3-4-6-17(16)20)21(2)18(22)12-9-14-7-10-15(11-8-14)19(23)24/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)
InChIKeyPJKKDDDEZLORIR-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.19
Rot. Bonds6

About 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid

4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119180616) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
PubChem CID119180616
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCC(c1ccccc1Cl)N(C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20ClNO3/c1-13(16-5-3-4-6-17(16)20)21(2)18(22)12-9-14-7-10-15(11-8-14)19(23)24/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)
InChIKeyPJKKDDDEZLORIR-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(chloromethyl)-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60948899
2-(4-aminophenyl)-N-[1-(2-chlorophenyl)ethyl]-N-methylacetamide
CID 60939540
4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119187314
7-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylheptanamide;hydrochloride
CID 119717437
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184527
3-chloro-N-[1-(2-chlorophenyl)ethyl]-N,2,2-trimethylpropanamide
CID 63681334
4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 120551430
3-(4-cyanophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054649
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
N-[1-(2-chlorophenyl)ethyl]-2-(3-hydroxyphenyl)-N-methylacetamide
CID 62729336
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957895

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid (CID 119180616) is 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid is CC(c1ccccc1Cl)N(C)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is PJKKDDDEZLORIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-13(16-5-3-4-6-17(16)20)21(2)18(22)12-9-14-7-10-15(11-8-14)19(23)24/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 345.83 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).