[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

C20H20BrClN2O5 — CID 46629420

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H20BrClN2O5/c1-11-7-16(17(28-3)9-15(11)22)24-19(26)12(2)29-18(25)10-23-20(27)13-5-4-6-14(21)8-13/h4-9,12H,10H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUKAAEYFBRWURLV-UHFFFAOYSA-N
MW483.75 g/mol
LogP3.72
Rot. Bonds7

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 46629420) has the molecular formula C20H20BrClN2O5 and a molecular weight of 483.75 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID46629420
Molecular FormulaC20H20BrClN2O5
Molecular Weight483.75 g/mol
Exact Mass482.02
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H20BrClN2O5/c1-11-7-16(17(28-3)9-15(11)22)24-19(26)12(2)29-18(25)10-23-20(27)13-5-4-6-14(21)8-13/h4-9,12H,10H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUKAAEYFBRWURLV-UHFFFAOYSA-N
XLogP3.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55320583
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46617573
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46618131
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 42969052
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419429
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419450
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 42968944
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363834
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (CID 46629420) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is UKAAEYFBRWURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O5/c1-11-7-16(17(28-3)9-15(11)22)24-19(26)12(2)29-18(25)10-23-20(27)13-5-4-6-14(21)8-13/h4-9,12H,10H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 483.75 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 46629420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).