4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide

C21H23BrN2O3 — CID 34542934

IUPAC4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN2O3/c1-3-24(4-2)21(27)16-7-11-18(12-8-16)23-20(26)14-13-19(25)15-5-9-17(22)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)
InChIKeyYSZVQUKFIIOVDI-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.53
Rot. Bonds8

About 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide

4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide (PubChem CID 34542934) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
PubChem CID34542934
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN2O3/c1-3-24(4-2)21(27)16-7-11-18(12-8-16)23-20(26)14-13-19(25)15-5-9-17(22)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)
InChIKeyYSZVQUKFIIOVDI-UHFFFAOYSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-4-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 34317120
4-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54834198
N,N'-bis[4-(diethylcarbamoyl)phenyl]decanediamide
CID 17196837
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542973
4-[[2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54843896
4-[(2-aminoacetyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119268389
N-(4-acetylphenyl)-5-(4-bromophenyl)-5-oxopentanamide
CID 110423647
N,N-diethyl-4-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820671
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
4-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]-4-oxobutanamide
CID 26800921
4-[[2-(4-bromoanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54811247

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide (CID 34542934) is 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide?
The InChIKey is YSZVQUKFIIOVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-3-24(4-2)21(27)16-7-11-18(12-8-16)23-20(26)14-13-19(25)15-5-9-17(22)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,26).
What are the key properties of 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide?
4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide has a molecular weight of 431.33 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 34542934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).