ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate

C24H32N2O3 — CID 19711405

IUPACethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNC(=O)CC(C)C)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H32N2O3/c1-4-29-24(28)8-7-19-13-20(9-11-26-23(27)12-18(2)3)15-22(14-19)16-21-6-5-10-25-17-21/h5-6,10,13-15,17-18H,4,7-9,11-12,16H2,1-3H3,(H,26,27)
InChIKeyCLQVOAPWABMGPY-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.87
Rot. Bonds11

About ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate

ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate (PubChem CID 19711405) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
PubChem CID19711405
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nameethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNC(=O)CC(C)C)cc(Cc2cccnc2)c1
InChIInChI=1S/C24H32N2O3/c1-4-29-24(28)8-7-19-13-20(9-11-26-23(27)12-18(2)3)15-22(14-19)16-21-6-5-10-25-17-21/h5-6,10,13-15,17-18H,4,7-9,11-12,16H2,1-3H3,(H,26,27)
InChIKeyCLQVOAPWABMGPY-UHFFFAOYSA-N
XLogP3.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363
ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10645577
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10669297
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
3-methyl-N-(4-pyridin-3-ylbutyl)butanamide
CID 110661269
4-amino-3-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 81075299
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
ethyl 2-(3-pyridin-3-ylpropanoylamino)propanoate
CID 61344596
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
CID 10815266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate (CID 19711405) is ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate is CCOC(=O)CCc1cc(CCNC(=O)CC(C)C)cc(Cc2cccnc2)c1.
What is the InChIKey of ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
The InChIKey is CLQVOAPWABMGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-4-29-24(28)8-7-19-13-20(9-11-26-23(27)12-18(2)3)15-22(14-19)16-21-6-5-10-25-17-21/h5-6,10,13-15,17-18H,4,7-9,11-12,16H2,1-3H3,(H,26,27).
What are the key properties of ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate?
ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate has a molecular weight of 396.53 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate is sourced from PubChem (CID 19711405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).