4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide

C14H15BrN2O2 — CID 60520301

IUPAC4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide
SMILESCN(CCC#N)C(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-17(10-2-9-16)14(19)8-7-13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-8,10H2,1H3
InChIKeyNMTPYNXPIVVTTE-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.78
Rot. Bonds6

About 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide

4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide (PubChem CID 60520301) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide
PubChem CID60520301
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide
SMILESCN(CCC#N)C(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-17(10-2-9-16)14(19)8-7-13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-8,10H2,1H3
InChIKeyNMTPYNXPIVVTTE-UHFFFAOYSA-N
XLogP2.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 60609811
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050757
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
3-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 124573621
4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
CID 78796616
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362286
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 65203657
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide?
The IUPAC name of 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide (CID 60520301) is 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide is CN(CCC#N)C(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide?
The InChIKey is NMTPYNXPIVVTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-17(10-2-9-16)14(19)8-7-13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-8,10H2,1H3.
What are the key properties of 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide?
4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide has a molecular weight of 323.19 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(2-cyanoethyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 60520301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).