[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate

C21H24ClNO3 — CID 55422375

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OC(C)C(=O)Nc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H24ClNO3/c1-4-14(2)19(16-10-6-5-7-11-16)21(25)26-15(3)20(24)23-18-13-9-8-12-17(18)22/h5-15,19H,4H2,1-3H3,(H,23,24)
InChIKeySPSIMUZRYWTLTC-UHFFFAOYSA-N
MW373.88 g/mol
LogP5.04
Rot. Bonds7

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate (PubChem CID 55422375) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
PubChem CID55422375
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OC(C)C(=O)Nc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H24ClNO3/c1-4-14(2)19(16-10-6-5-7-11-16)21(25)26-15(3)20(24)23-18-13-9-8-12-17(18)22/h5-15,19H,4H2,1-3H3,(H,23,24)
InChIKeySPSIMUZRYWTLTC-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772957
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772836
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772782
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 46622818
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8970674
(2R,3S)-N-(2-chloro-4-fluorophenyl)-3-methyl-2-phenylpentanamide
CID 25477648
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 8970855
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
N-(2-chlorophenyl)-2-phenylpropanamide
CID 70678301
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
N-(2-chlorophenyl)-2-phenoxypropanamide
CID 2897832
(2R)-N-(2-chlorophenyl)-2-phenoxypropanamide
CID 837154

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate (CID 55422375) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate is CCC(C)C(C(=O)OC(C)C(=O)Nc1ccccc1Cl)c1ccccc1.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
The InChIKey is SPSIMUZRYWTLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-4-14(2)19(16-10-6-5-7-11-16)21(25)26-15(3)20(24)23-18-13-9-8-12-17(18)22/h5-15,19H,4H2,1-3H3,(H,23,24).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate has a molecular weight of 373.88 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate is sourced from PubChem (CID 55422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).