[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

C18H19ClN2O3 — CID 2518750

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12(17(22)20-15-9-7-14(19)8-10-15)24-18(23)13-5-4-6-16(11-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyBZURPBVZGPNFEO-GFCCVEGCSA-N
MW346.81 g/mol
LogP3.59
Rot. Bonds5

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 2518750) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
PubChem CID2518750
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12(17(22)20-15-9-7-14(19)8-10-15)24-18(23)13-5-4-6-16(11-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyBZURPBVZGPNFEO-GFCCVEGCSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260883
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260959
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (CID 2518750) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is C[C@@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is BZURPBVZGPNFEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(17(22)20-15-9-7-14(19)8-10-15)24-18(23)13-5-4-6-16(11-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 346.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2518750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).