3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide

C18H20BrNO — CID 81458308

IUPAC3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide
SMILESCCc1ccc(CN(C)C(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H20BrNO/c1-4-14-6-8-15(9-7-14)12-20(3)18(21)16-10-5-13(2)17(19)11-16/h5-11H,4,12H2,1-3H3
InChIKeyPNEMLWVFAPSHMX-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.59
Rot. Bonds4

About 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide

3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide (PubChem CID 81458308) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide
PubChem CID81458308
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide
SMILESCCc1ccc(CN(C)C(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H20BrNO/c1-4-14-6-8-15(9-7-14)12-20(3)18(21)16-10-5-13(2)17(19)11-16/h5-11H,4,12H2,1-3H3
InChIKeyPNEMLWVFAPSHMX-UHFFFAOYSA-N
XLogP4.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide?
The IUPAC name of 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide (CID 81458308) is 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide is CCc1ccc(CN(C)C(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide?
The InChIKey is PNEMLWVFAPSHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-4-14-6-8-15(9-7-14)12-20(3)18(21)16-10-5-13(2)17(19)11-16/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide?
3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide has a molecular weight of 346.27 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 81458308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).