4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C26H21BrN4O4 — CID 167830808

IUPAC4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C26H21BrN4O4/c1-31(2)26(35)18-7-13-21(14-8-18)30-25(34)22(15-28)23(32)16-5-11-20(12-6-16)29-24(33)17-3-9-19(27)10-4-17/h3-14,22H,1-2H3,(H,29,33)(H,30,34)
InChIKeyFTMSNGZYEVEJNA-UHFFFAOYSA-N
MW533.38 g/mol
LogP4.36
Rot. Bonds7

About 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 167830808) has the molecular formula C26H21BrN4O4 and a molecular weight of 533.38 g/mol. Its IUPAC name is 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID167830808
Molecular FormulaC26H21BrN4O4
Molecular Weight533.38 g/mol
Exact Mass532.07
IUPAC Name4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C26H21BrN4O4/c1-31(2)26(35)18-7-13-21(14-8-18)30-25(34)22(15-28)23(32)16-5-11-20(12-6-16)29-24(33)17-3-9-19(27)10-4-17/h3-14,22H,1-2H3,(H,29,33)(H,30,34)
InChIKeyFTMSNGZYEVEJNA-UHFFFAOYSA-N
XLogP4.36
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
4-(2-ethylbutanoylamino)-N,N-dimethylbenzamide
CID 17309176
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide
CID 2448257
(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
CID 97104438
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
4-bromo-N-[4-(carbamoylamino)phenyl]benzamide
CID 33151789
N-(4-bromophenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 1210609

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 167830808) is 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is FTMSNGZYEVEJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O4/c1-31(2)26(35)18-7-13-21(14-8-18)30-25(34)22(15-28)23(32)16-5-11-20(12-6-16)29-24(33)17-3-9-19(27)10-4-17/h3-14,22H,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 533.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(4-bromobenzoyl)amino]phenyl]-2-cyano-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 167830808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).