ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate

C18H21NO2 — CID 162674657

IUPACethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C18H21NO2/c1-4-21-18(20)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-19(2)3/h5-12H,4,13H2,1-3H3
InChIKeyQCCWVBFDRMGFOP-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.59
Rot. Bonds5

About ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate

ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate (PubChem CID 162674657) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate
PubChem CID162674657
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nameethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C18H21NO2/c1-4-21-18(20)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-19(2)3/h5-12H,4,13H2,1-3H3
InChIKeyQCCWVBFDRMGFOP-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate (CID 162674657) is ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate?
The InChIKey is QCCWVBFDRMGFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-21-18(20)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-19(2)3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate?
ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate has a molecular weight of 283.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(dimethylamino)methyl]phenyl]benzoate is sourced from PubChem (CID 162674657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).