methyl 3-(N-acetyl-2-cyanoanilino)pentanoate

C15H18N2O3 — CID 174975435

IUPACmethyl 3-(N-acetyl-2-cyanoanilino)pentanoate
SMILESCCC(CC(=O)OC)N(C(C)=O)c1ccccc1C#N
InChIInChI=1S/C15H18N2O3/c1-4-13(9-15(19)20-3)17(11(2)18)14-8-6-5-7-12(14)10-16/h5-8,13H,4,9H2,1-3H3
InChIKeyLFBXRCVOHOUPNS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.25
Rot. Bonds5

About methyl 3-(N-acetyl-2-cyanoanilino)pentanoate

methyl 3-(N-acetyl-2-cyanoanilino)pentanoate (PubChem CID 174975435) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-(N-acetyl-2-cyanoanilino)pentanoate.

Molecular Properties

Compound Namemethyl 3-(N-acetyl-2-cyanoanilino)pentanoate
PubChem CID174975435
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 3-(N-acetyl-2-cyanoanilino)pentanoate
SMILESCCC(CC(=O)OC)N(C(C)=O)c1ccccc1C#N
InChIInChI=1S/C15H18N2O3/c1-4-13(9-15(19)20-3)17(11(2)18)14-8-6-5-7-12(14)10-16/h5-8,13H,4,9H2,1-3H3
InChIKeyLFBXRCVOHOUPNS-UHFFFAOYSA-N
XLogP2.25
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-acetyl-2-cyanoanilino)pentanoate?
The IUPAC name of methyl 3-(N-acetyl-2-cyanoanilino)pentanoate (CID 174975435) is methyl 3-(N-acetyl-2-cyanoanilino)pentanoate.
What is the SMILES notation for methyl 3-(N-acetyl-2-cyanoanilino)pentanoate?
The canonical SMILES for methyl 3-(N-acetyl-2-cyanoanilino)pentanoate is CCC(CC(=O)OC)N(C(C)=O)c1ccccc1C#N.
What is the InChIKey of methyl 3-(N-acetyl-2-cyanoanilino)pentanoate?
The InChIKey is LFBXRCVOHOUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-13(9-15(19)20-3)17(11(2)18)14-8-6-5-7-12(14)10-16/h5-8,13H,4,9H2,1-3H3.
What are the key properties of methyl 3-(N-acetyl-2-cyanoanilino)pentanoate?
methyl 3-(N-acetyl-2-cyanoanilino)pentanoate has a molecular weight of 274.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-acetyl-2-cyanoanilino)pentanoate is sourced from PubChem (CID 174975435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).