ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate

C12H15N3O2 — CID 133363432

IUPACethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ccc(C#N)cn1
InChIInChI=1S/C12H15N3O2/c1-3-17-12(16)6-9(2)15-11-5-4-10(7-13)8-14-11/h4-5,8-9H,3,6H2,1-2H3,(H,14,15)
InChIKeyULHDLJGBOQCNEP-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.71
Rot. Bonds5

About ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate

ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate (PubChem CID 133363432) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
PubChem CID133363432
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nameethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ccc(C#N)cn1
InChIInChI=1S/C12H15N3O2/c1-3-17-12(16)6-9(2)15-11-5-4-10(7-13)8-14-11/h4-5,8-9H,3,6H2,1-2H3,(H,14,15)
InChIKeyULHDLJGBOQCNEP-UHFFFAOYSA-N
XLogP1.71
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
CID 133413172
ethyl 2-[(5-cyano-2-pyridinyl)sulfamoyl]acetate
CID 55063325
2-[(5-cyano-2-pyridinyl)amino]propanamide
CID 43402789
6-(4-methylpentan-2-ylamino)pyridine-3-carbonitrile
CID 43372308
(2S)-2-[(5-cyano-2-pyridinyl)amino]-3-methylbutanamide
CID 97236005
6-(1-ethylsulfanylpropan-2-ylamino)pyridine-3-carbonitrile
CID 115659032
6-[(4-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carbonitrile
CID 115643963
ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate
CID 133323508
6-[[(2S)-1-hydroxybutan-2-yl]amino]pyridine-3-carbonitrile
CID 51681205
6-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 103946676
6-[5-(diethylamino)pentan-2-ylamino]pyridine-3-carbonitrile
CID 24692421
propan-2-yl N-(5-cyano-2-pyridinyl)carbamate
CID 62353732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
The IUPAC name of ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate (CID 133363432) is ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate is CCOC(=O)CC(C)Nc1ccc(C#N)cn1.
What is the InChIKey of ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
The InChIKey is ULHDLJGBOQCNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-17-12(16)6-9(2)15-11-5-4-10(7-13)8-14-11/h4-5,8-9H,3,6H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate has a molecular weight of 233.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 133363432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).