[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate

C22H21BrN2O5 — CID 55526192

IUPAC[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2cccc3ncccc23)cc1OC
InChIInChI=1S/C22H21BrN2O5/c1-4-29-20-16(23)11-14(12-19(20)28-3)22(27)30-13(2)21(26)25-18-9-5-8-17-15(18)7-6-10-24-17/h5-13H,4H2,1-3H3,(H,25,26)
InChIKeyBHOCRGWUUGZXCD-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.59
Rot. Bonds7

About [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 55526192) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID55526192
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2cccc3ncccc23)cc1OC
InChIInChI=1S/C22H21BrN2O5/c1-4-29-20-16(23)11-14(12-19(20)28-3)22(27)30-13(2)21(26)25-18-9-5-8-17-15(18)7-6-10-24-17/h5-13H,4H2,1-3H3,(H,25,26)
InChIKeyBHOCRGWUUGZXCD-UHFFFAOYSA-N
XLogP4.59
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 46794748
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 55525549
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42969701
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 55541783
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate
CID 55524352
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 55525664
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42973698
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 4027215

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 55526192) is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2cccc3ncccc23)cc1OC.
What is the InChIKey of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is BHOCRGWUUGZXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-4-29-20-16(23)11-14(12-19(20)28-3)22(27)30-13(2)21(26)25-18-9-5-8-17-15(18)7-6-10-24-17/h5-13H,4H2,1-3H3,(H,25,26).
What are the key properties of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 473.32 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 55526192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).