4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide

C20H21N3O2 — CID 108922528

IUPAC4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)15-6-4-14(5-7-15)19(25)23-17-10-8-16(9-11-17)22-18(24)12-13-21/h4-11H,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyISRVCRAFJDTKOM-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.09
Rot. Bonds4

About 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide

4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide (PubChem CID 108922528) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
PubChem CID108922528
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)15-6-4-14(5-7-15)19(25)23-17-10-8-16(9-11-17)22-18(24)12-13-21/h4-11H,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyISRVCRAFJDTKOM-UHFFFAOYSA-N
XLogP4.09
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
N-[4-[(2-cyanoacetyl)amino]phenyl]-4-fluorobenzamide
CID 108922462
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide
CID 168521355
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
N-(3-acetylphenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 4846463
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide (CID 108922528) is 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide?
The InChIKey is ISRVCRAFJDTKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2,3)15-6-4-14(5-7-15)19(25)23-17-10-8-16(9-11-17)22-18(24)12-13-21/h4-11H,12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide?
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide has a molecular weight of 335.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 108922528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).