[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

C22H25Cl2NO3 — CID 7725126

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H25Cl2NO3/c1-14(2)10-16-4-7-18(8-5-16)15(3)25-21(26)13-28-22(27)12-17-6-9-19(23)20(24)11-17/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKeyDDQBLBQRQZVRCG-HNNXBMFYSA-N
MW422.35 g/mol
LogP5.16
Rot. Bonds8

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 7725126) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID7725126
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H25Cl2NO3/c1-14(2)10-16-4-7-18(8-5-16)15(3)25-21(26)13-28-22(27)12-17-6-9-19(23)20(24)11-17/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKeyDDQBLBQRQZVRCG-HNNXBMFYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203232
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 7948932
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203223
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853877
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-chlorophenyl)acetate
CID 2390853
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904361
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-(ethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514718
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511594

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (CID 7725126) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The InChIKey is DDQBLBQRQZVRCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-14(2)10-16-4-7-18(8-5-16)15(3)25-21(26)13-28-22(27)12-17-6-9-19(23)20(24)11-17/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate has a molecular weight of 422.35 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 7725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).