[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

C21H25N3O5 — CID 5035879

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O5/c1-3-28-20-18(5-4-10-22-20)21(26)29-15(2)19(25)23-16-6-8-17(9-7-16)24-11-13-27-14-12-24/h4-10,15H,3,11-14H2,1-2H3,(H,23,25)
InChIKeyKYZXZPIELPHJJL-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.50
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (PubChem CID 5035879) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
PubChem CID5035879
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O5/c1-3-28-20-18(5-4-10-22-20)21(26)29-15(2)19(25)23-16-6-8-17(9-7-16)24-11-13-27-14-12-24/h4-10,15H,3,11-14H2,1-2H3,(H,23,25)
InChIKeyKYZXZPIELPHJJL-UHFFFAOYSA-N
XLogP2.50
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Yloxy]Acetic Acid Methyl Ester
CID 10402760
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenoxypyridine-3-carboxamide
CID 44586098
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 44586133
2-ethoxy-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 1478065
2-ethoxy-N-(2-fluorophenyl)pyridine-3-carboxamide
CID 2096181
[2-(Benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2346507
[2-[(4-Methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359496
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-ethoxypyridine-3-carboxylate
CID 2467378
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2645846
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 4215262
Phenyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]oxy]acetate
CID 15980830

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (CID 5035879) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is KYZXZPIELPHJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-28-20-18(5-4-10-22-20)21(26)29-15(2)19(25)23-16-6-8-17(9-7-16)24-11-13-27-14-12-24/h4-10,15H,3,11-14H2,1-2H3,(H,23,25).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 5035879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).