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

C17H17N3O2 — CID 133413172

IUPACbenzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
SMILESCC(CC(=O)OCc1ccccc1)Nc1ccc(C#N)cn1
InChIInChI=1S/C17H17N3O2/c1-13(20-16-8-7-15(10-18)11-19-16)9-17(21)22-12-14-5-3-2-4-6-14/h2-8,11,13H,9,12H2,1H3,(H,19,20)
InChIKeyWFLNFLMJLLYWCK-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.89
Rot. Bonds6

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

benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate (PubChem CID 133413172) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
PubChem CID133413172
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namebenzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
SMILESCC(CC(=O)OCc1ccccc1)Nc1ccc(C#N)cn1
InChIInChI=1S/C17H17N3O2/c1-13(20-16-8-7-15(10-18)11-19-16)9-17(21)22-12-14-5-3-2-4-6-14/h2-8,11,13H,9,12H2,1H3,(H,19,20)
InChIKeyWFLNFLMJLLYWCK-UHFFFAOYSA-N
XLogP2.89
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
CID 133363432
2-[(5-cyano-2-pyridinyl)amino]propanamide
CID 43402789
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
6-(4-methylpentan-2-ylamino)pyridine-3-carbonitrile
CID 43372308
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
(2S)-2-[(5-cyano-2-pyridinyl)amino]-3-methylbutanamide
CID 97236005
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
6-(1-thiophen-3-ylpropan-2-ylamino)pyridine-3-carbonitrile
CID 47357833
N-(5-cyano-2-pyridinyl)-2,3-bis(phenylmethoxy)benzamide
CID 69301058
phenyl N-(5-cyano-2-pyridinyl)carbamate
CID 57469773
6-(1-ethylsulfanylpropan-2-ylamino)pyridine-3-carbonitrile
CID 115659032

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
The IUPAC name of benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate (CID 133413172) is benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate.
What is the SMILES notation for benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
The canonical SMILES for benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate is CC(CC(=O)OCc1ccccc1)Nc1ccc(C#N)cn1.
What is the InChIKey of benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
The InChIKey is WFLNFLMJLLYWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-13(20-16-8-7-15(10-18)11-19-16)9-17(21)22-12-14-5-3-2-4-6-14/h2-8,11,13H,9,12H2,1H3,(H,19,20).
What are the key properties of benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate?
benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate has a molecular weight of 295.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 133413172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).