cyanomethyl 4-benzamidobutanoate

C13H14N2O3 — CID 31745817

IUPACcyanomethyl 4-benzamidobutanoate
SMILESN#CCOC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c14-8-10-18-12(16)7-4-9-15-13(17)11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2,(H,15,17)
InChIKeyIKKANJXAEUIKJF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds6

About cyanomethyl 4-benzamidobutanoate

cyanomethyl 4-benzamidobutanoate (PubChem CID 31745817) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is cyanomethyl 4-benzamidobutanoate.

Molecular Properties

Compound Namecyanomethyl 4-benzamidobutanoate
PubChem CID31745817
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namecyanomethyl 4-benzamidobutanoate
SMILESN#CCOC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c14-8-10-18-12(16)7-4-9-15-13(17)11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2,(H,15,17)
InChIKeyIKKANJXAEUIKJF-UHFFFAOYSA-N
XLogP1.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-benzamidobutanoate?
The IUPAC name of cyanomethyl 4-benzamidobutanoate (CID 31745817) is cyanomethyl 4-benzamidobutanoate.
What is the SMILES notation for cyanomethyl 4-benzamidobutanoate?
The canonical SMILES for cyanomethyl 4-benzamidobutanoate is N#CCOC(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of cyanomethyl 4-benzamidobutanoate?
The InChIKey is IKKANJXAEUIKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-10-18-12(16)7-4-9-15-13(17)11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2,(H,15,17).
What are the key properties of cyanomethyl 4-benzamidobutanoate?
cyanomethyl 4-benzamidobutanoate has a molecular weight of 246.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-benzamidobutanoate is sourced from PubChem (CID 31745817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).