propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate

C16H22N2O2 — CID 4310032

IUPACpropyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate
SMILESCCCO/C(=N\C(=O)c1cccc(C)c1)N1CCCC1
InChIInChI=1S/C16H22N2O2/c1-3-11-20-16(18-9-4-5-10-18)17-15(19)14-8-6-7-13(2)12-14/h6-8,12H,3-5,9-11H2,1-2H3/b17-16-
InChIKeyBHIHEMMUHQFWIV-MSUUIHNZSA-N
MW274.36 g/mol
LogP3.01
Rot. Bonds3

About propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate

propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate (PubChem CID 4310032) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate.

Molecular Properties

Compound Namepropyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate
PubChem CID4310032
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namepropyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate
SMILESCCCO/C(=N\C(=O)c1cccc(C)c1)N1CCCC1
InChIInChI=1S/C16H22N2O2/c1-3-11-20-16(18-9-4-5-10-18)17-15(19)14-8-6-7-13(2)12-14/h6-8,12H,3-5,9-11H2,1-2H3/b17-16-
InChIKeyBHIHEMMUHQFWIV-MSUUIHNZSA-N
XLogP3.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate?
The IUPAC name of propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate (CID 4310032) is propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate.
What is the SMILES notation for propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate?
The canonical SMILES for propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate is CCCO/C(=N\C(=O)c1cccc(C)c1)N1CCCC1.
What is the InChIKey of propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate?
The InChIKey is BHIHEMMUHQFWIV-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-11-20-16(18-9-4-5-10-18)17-15(19)14-8-6-7-13(2)12-14/h6-8,12H,3-5,9-11H2,1-2H3/b17-16-.
What are the key properties of propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate?
propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate has a molecular weight of 274.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(3-methylbenzoyl)pyrrolidine-1-carboximidate is sourced from PubChem (CID 4310032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).