butyl 2-benzamidoacetate

C13H17NO3 — CID 14046801

IUPACbutyl 2-benzamidoacetate
SMILESCCCCOC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-2-3-9-17-12(15)10-14-13(16)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16)
InChIKeyMRZQWAGMUJGXSD-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.76
Rot. Bonds6

About butyl 2-benzamidoacetate

butyl 2-benzamidoacetate (PubChem CID 14046801) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is butyl 2-benzamidoacetate.

Molecular Properties

Compound Namebutyl 2-benzamidoacetate
PubChem CID14046801
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebutyl 2-benzamidoacetate
SMILESCCCCOC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-2-3-9-17-12(15)10-14-13(16)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16)
InChIKeyMRZQWAGMUJGXSD-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.76
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
N-Propylbenzamide
CID 25354
N-benzoylglycinate
CID 4402710
N-(2-Iodobenzoyl)glycine
CID 8614
2-Methylhippuric Acid
CID 91637
Iodohippurate Sodium
CID 23689317
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
Methyl hippurate
CID 14566
Npc171139
CID 9832120
N-Benzoylmorpholine
CID 15114
Butanoic acid, 4-(benzoylamino)-
CID 37118

Frequently Asked Questions

What is the IUPAC name of butyl 2-benzamidoacetate?
The IUPAC name of butyl 2-benzamidoacetate (CID 14046801) is butyl 2-benzamidoacetate.
What is the SMILES notation for butyl 2-benzamidoacetate?
The canonical SMILES for butyl 2-benzamidoacetate is CCCCOC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of butyl 2-benzamidoacetate?
The InChIKey is MRZQWAGMUJGXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-9-17-12(15)10-14-13(16)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16).
What are the key properties of butyl 2-benzamidoacetate?
butyl 2-benzamidoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzamidoacetate is sourced from PubChem (CID 14046801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).