2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide

C18H21BrN2O — CID 1327435

IUPAC2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2Br)c(C)c1
InChIInChI=1S/C18H21BrN2O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5H2,1-3H3,(H,20,22)
InChIKeyUSHDVTACKUKWPO-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.86
Rot. Bonds5

About 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide

2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide (PubChem CID 1327435) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide
PubChem CID1327435
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2Br)c(C)c1
InChIInChI=1S/C18H21BrN2O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5H2,1-3H3,(H,20,22)
InChIKeyUSHDVTACKUKWPO-UHFFFAOYSA-N
XLogP4.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide (CID 1327435) is 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide is CCN(CC)c1ccc(NC(=O)c2ccccc2Br)c(C)c1.
What is the InChIKey of 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide?
The InChIKey is USHDVTACKUKWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5H2,1-3H3,(H,20,22).
What are the key properties of 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide?
2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide has a molecular weight of 361.28 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(diethylamino)-2-methylphenyl]benzamide is sourced from PubChem (CID 1327435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).