[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate

C19H20BrN3O4 — CID 4789533

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate
SMILESCC(OC(=O)c1cc(N2CCOCC2)ccn1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O4/c1-13(18(24)22-15-4-2-14(20)3-5-15)27-19(25)17-12-16(6-7-21-17)23-8-10-26-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,24)
InChIKeyYNMVMSCCHJSKKI-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.86
Rot. Bonds5

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate (PubChem CID 4789533) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate
PubChem CID4789533
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate
SMILESCC(OC(=O)c1cc(N2CCOCC2)ccn1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O4/c1-13(18(24)22-15-4-2-14(20)3-5-15)27-19(25)17-12-16(6-7-21-17)23-8-10-26-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,24)
InChIKeyYNMVMSCCHJSKKI-UHFFFAOYSA-N
XLogP2.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7259407
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324452
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259049
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate (CID 4789533) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate is CC(OC(=O)c1cc(N2CCOCC2)ccn1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate?
The InChIKey is YNMVMSCCHJSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-13(18(24)22-15-4-2-14(20)3-5-15)27-19(25)17-12-16(6-7-21-17)23-8-10-26-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,24).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate has a molecular weight of 434.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylpyridine-2-carboxylate is sourced from PubChem (CID 4789533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).