4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide

C22H25N3O2 — CID 55580099

IUPAC4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)19-10-8-18(9-11-19)21(27)24-14-20(26)25(4)15-17-7-5-6-16(12-17)13-23/h5-12H,14-15H2,1-4H3,(H,24,27)
InChIKeyZMXXAILGGRMKMC-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.24
Rot. Bonds5

About 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide

4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide (PubChem CID 55580099) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide
PubChem CID55580099
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)19-10-8-18(9-11-19)21(27)24-14-20(26)25(4)15-17-7-5-6-16(12-17)13-23/h5-12H,14-15H2,1-4H3,(H,24,27)
InChIKeyZMXXAILGGRMKMC-UHFFFAOYSA-N
XLogP3.24
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
N-[(3-cyanophenyl)methyl]-5-hydroxy-N-methylpyridine-3-carboxamide
CID 63859996
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55580507

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide (CID 55580099) is 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide is CN(Cc1cccc(C#N)c1)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide?
The InChIKey is ZMXXAILGGRMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,3)19-10-8-18(9-11-19)21(27)24-14-20(26)25(4)15-17-7-5-6-16(12-17)13-23/h5-12H,14-15H2,1-4H3,(H,24,27).
What are the key properties of 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide has a molecular weight of 363.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55580099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).