4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide

C21H23N3O2 — CID 26374575

IUPAC4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)17-8-6-16(7-9-17)20(26)23-14-19(25)24-18-10-4-15(5-11-18)12-13-22/h4-11H,12,14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyISRHFAUYXKJCGR-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.42
Rot. Bonds5

About 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide

4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide (PubChem CID 26374575) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
PubChem CID26374575
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)17-8-6-16(7-9-17)20(26)23-14-19(25)24-18-10-4-15(5-11-18)12-13-22/h4-11H,12,14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyISRHFAUYXKJCGR-UHFFFAOYSA-N
XLogP3.42
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
CID 120528328
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540687
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
4-tert-butyl-N-[2-[4-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 26058928
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 28565443
N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 9261099
4-(cyanomethyl)-N-ethylbenzamide
CID 82178780
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2-phenylacetamide
CID 27258908
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide (CID 26374575) is 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide is CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide?
The InChIKey is ISRHFAUYXKJCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2,3)17-8-6-16(7-9-17)20(26)23-14-19(25)24-18-10-4-15(5-11-18)12-13-22/h4-11H,12,14H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 26374575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).