ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate

C14H21N3O3 — CID 115579646

IUPACethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCC(=O)NC(C)C)nc1
InChIInChI=1S/C14H21N3O3/c1-4-20-14(19)11-5-6-12(16-9-11)15-8-7-13(18)17-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQGGGXQBHEAEJFG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds7

About ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate

ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate (PubChem CID 115579646) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
PubChem CID115579646
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCC(=O)NC(C)C)nc1
InChIInChI=1S/C14H21N3O3/c1-4-20-14(19)11-5-6-12(16-9-11)15-8-7-13(18)17-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQGGGXQBHEAEJFG-UHFFFAOYSA-N
XLogP1.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[(3-amino-3-oxopropyl)amino]pyridine-3-carboxylate
CID 43532828
ethyl 6-[[3-(diethylamino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 60926074
ethyl 6-(2-methylbutylamino)pyridine-3-carboxylate
CID 55108410
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 6-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 61362810
ethyl 6-(2-phenylpropylamino)pyridine-3-carboxylate
CID 115578365
ethyl 6-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43243884
6-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-N,N-dimethylpyridine-3-carboxamide
CID 78956162
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244
ethyl 6-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxylate
CID 30059064
ethyl 6-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylate
CID 61065618
1-[[(5-ethoxycarbonyl-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450434

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate (CID 115579646) is ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NCCC(=O)NC(C)C)nc1.
What is the InChIKey of ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate?
The InChIKey is QGGGXQBHEAEJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-20-14(19)11-5-6-12(16-9-11)15-8-7-13(18)17-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate?
ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 115579646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).