(4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate

C18H20N2O3 — CID 14537323

IUPAC(4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C18H20N2O3/c1-13(21)19-16-8-10-17(11-9-16)23-18(22)15-6-4-14(5-7-15)12-20(2)3/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyBFTZFBFUPGEBST-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.93
Rot. Bonds5

About (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate

(4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate (PubChem CID 14537323) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate
PubChem CID14537323
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C18H20N2O3/c1-13(21)19-16-8-10-17(11-9-16)23-18(22)15-6-4-14(5-7-15)12-20(2)3/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyBFTZFBFUPGEBST-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate?
The IUPAC name of (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate (CID 14537323) is (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate?
The canonical SMILES for (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate is CC(=O)Nc1ccc(OC(=O)c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate?
The InChIKey is BFTZFBFUPGEBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(21)19-16-8-10-17(11-9-16)23-18(22)15-6-4-14(5-7-15)12-20(2)3/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate?
(4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 14537323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).