ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate

C12H16N2O2 — CID 22631319

IUPACethyl 4-(N,N-dimethylcarbamimidoyl)benzoate
SMILES[H]/N=C(/c1ccc(C(=O)OCC)cc1)N(C)C
InChIInChI=1S/C12H16N2O2/c1-4-16-12(15)10-7-5-9(6-8-10)11(13)14(2)3/h5-8,13H,4H2,1-3H3/b13-11-
InChIKeyZPLXOSANBDSFDP-QBFSEMIESA-N
MW220.27 g/mol
LogP1.75
Rot. Bonds3

About ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate

ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate (PubChem CID 22631319) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(N,N-dimethylcarbamimidoyl)benzoate
PubChem CID22631319
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 4-(N,N-dimethylcarbamimidoyl)benzoate
SMILES[H]/N=C(/c1ccc(C(=O)OCC)cc1)N(C)C
InChIInChI=1S/C12H16N2O2/c1-4-16-12(15)10-7-5-9(6-8-10)11(13)14(2)3/h5-8,13H,4H2,1-3H3/b13-11-
InChIKeyZPLXOSANBDSFDP-QBFSEMIESA-N
XLogP1.75
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate?
The IUPAC name of ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate (CID 22631319) is ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate.
What is the SMILES notation for ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate?
The canonical SMILES for ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate is [H]/N=C(/c1ccc(C(=O)OCC)cc1)N(C)C.
What is the InChIKey of ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate?
The InChIKey is ZPLXOSANBDSFDP-QBFSEMIESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-16-12(15)10-7-5-9(6-8-10)11(13)14(2)3/h5-8,13H,4H2,1-3H3/b13-11-.
What are the key properties of ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate?
ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N,N-dimethylcarbamimidoyl)benzoate is sourced from PubChem (CID 22631319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).