methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate

C17H17N3O3 — CID 133314409

IUPACmethyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(CNc1ncccc1C#N)Cc1ccc(O)cc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)14(9-12-4-6-15(21)7-5-12)11-20-16-13(10-18)3-2-8-19-16/h2-8,14,21H,9,11H2,1H3,(H,19,20)
InChIKeyLYDYXQJPQMFORR-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.10
Rot. Bonds6

About methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 133314409) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
PubChem CID133314409
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(CNc1ncccc1C#N)Cc1ccc(O)cc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)14(9-12-4-6-15(21)7-5-12)11-20-16-13(10-18)3-2-8-19-16/h2-8,14,21H,9,11H2,1H3,(H,19,20)
InChIKeyLYDYXQJPQMFORR-UHFFFAOYSA-N
XLogP2.10
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid
CID 65224477
2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 133431142
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
methyl 2-[(4-hydroxyphenyl)methyl]-3-(pyrido[2,3-b]pyrazin-6-ylamino)propanoate
CID 133314410
methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 86951849
methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate
CID 133312850
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
2-[2-(methylamino)propylamino]pyridine-3-carbonitrile
CID 126976361
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
2-[[(3-cyanopyrazin-2-yl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 56826029
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate (CID 133314409) is methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(CNc1ncccc1C#N)Cc1ccc(O)cc1.
What is the InChIKey of methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is LYDYXQJPQMFORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)14(9-12-4-6-15(21)7-5-12)11-20-16-13(10-18)3-2-8-19-16/h2-8,14,21H,9,11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 133314409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).