3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide

C14H18BrN3O — CID 66431283

IUPAC3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC(C#N)Nc1cccc(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-3-18(4-2)14(19)9-13(10-16)17-12-7-5-6-11(15)8-12/h5-8,13,17H,3-4,9H2,1-2H3
InChIKeyGCFQLORDPGEDTF-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.01
Rot. Bonds6

About 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide

3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide (PubChem CID 66431283) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide
PubChem CID66431283
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC(C#N)Nc1cccc(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-3-18(4-2)14(19)9-13(10-16)17-12-7-5-6-11(15)8-12/h5-8,13,17H,3-4,9H2,1-2H3
InChIKeyGCFQLORDPGEDTF-UHFFFAOYSA-N
XLogP3.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N,N-diethyl-3-(3-methoxyanilino)propanamide
CID 66431284
2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 66431510
3-anilino-3-cyano-N,N-dimethylpropanamide
CID 66431052
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
3-cyano-3-(3-fluoroanilino)-N-methylpropanamide
CID 66428420
4-amino-3-(3-bromoanilino)-N-ethylbutanamide
CID 66429291
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131811
2-(3-bromoanilino)-2-(2-ethoxyphenyl)acetic acid
CID 60992710
2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide
CID 9236752

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide?
The IUPAC name of 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide (CID 66431283) is 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide.
What is the SMILES notation for 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide?
The canonical SMILES for 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide is CCN(CC)C(=O)CC(C#N)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide?
The InChIKey is GCFQLORDPGEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-18(4-2)14(19)9-13(10-16)17-12-7-5-6-11(15)8-12/h5-8,13,17H,3-4,9H2,1-2H3.
What are the key properties of 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide?
3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide has a molecular weight of 324.22 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide is sourced from PubChem (CID 66431283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).