butyl 3-benzamidopropanoate

C14H19NO3 — CID 113221169

IUPACbutyl 3-benzamidopropanoate
SMILESCCCCOC(=O)CCNC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-2-3-11-18-13(16)9-10-15-14(17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,17)
InChIKeyXGXYRPKEIKBGEI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds7

About butyl 3-benzamidopropanoate

butyl 3-benzamidopropanoate (PubChem CID 113221169) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is butyl 3-benzamidopropanoate.

Molecular Properties

Compound Namebutyl 3-benzamidopropanoate
PubChem CID113221169
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebutyl 3-benzamidopropanoate
SMILESCCCCOC(=O)CCNC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-2-3-11-18-13(16)9-10-15-14(17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,17)
InChIKeyXGXYRPKEIKBGEI-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hippuric Acid
CID 464
Betamipron
CID 71651
N-Propylbenzamide
CID 25354
N-benzoylglycinate
CID 4402710
Methyl hippurate
CID 14566
Amylase
CID 71475145
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
N-Isopropylbenzamide
CID 79503
N-(2-Methylpropyl)benzamide
CID 95140
N-Ethyl-3-toluamide
CID 93103

Frequently Asked Questions

What is the IUPAC name of butyl 3-benzamidopropanoate?
The IUPAC name of butyl 3-benzamidopropanoate (CID 113221169) is butyl 3-benzamidopropanoate.
What is the SMILES notation for butyl 3-benzamidopropanoate?
The canonical SMILES for butyl 3-benzamidopropanoate is CCCCOC(=O)CCNC(=O)c1ccccc1.
What is the InChIKey of butyl 3-benzamidopropanoate?
The InChIKey is XGXYRPKEIKBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-11-18-13(16)9-10-15-14(17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,17).
What are the key properties of butyl 3-benzamidopropanoate?
butyl 3-benzamidopropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-benzamidopropanoate is sourced from PubChem (CID 113221169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).