N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide

C24H23N5O2 — CID 168607756

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccccc2NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C24H23N5O2/c1-24(2,3)18-8-10-19(11-9-18)31-13-12-28-23(30)20-6-4-5-7-21(20)29-22(16-27)17(14-25)15-26/h4-11,29H,12-13H2,1-3H3,(H,28,30)
InChIKeyNLBFTEWBWHGDHV-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.03
Rot. Bonds7

About N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168607756) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168607756
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccccc2NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C24H23N5O2/c1-24(2,3)18-8-10-19(11-9-18)31-13-12-28-23(30)20-6-4-5-7-21(20)29-22(16-27)17(14-25)15-26/h4-11,29H,12-13H2,1-3H3,(H,28,30)
InChIKeyNLBFTEWBWHGDHV-UHFFFAOYSA-N
XLogP4.03
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
CID 168569984
N-[2-(4-tert-butylphenoxy)ethyl]-2-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 2215899
N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
CID 31308822
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
CID 168583738
N-(2-methoxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17150371
N-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 26662426
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
2-[(4-ethylbenzoyl)amino]-N-(2-phenoxyethyl)benzamide
CID 5298546
2-[(2-iodobenzoyl)amino]-N-(2-phenoxyethyl)benzamide
CID 2298863
2-[3-(4-tert-butylphenyl)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 41455603

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide (CID 168607756) is N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccccc2NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is NLBFTEWBWHGDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-24(2,3)18-8-10-19(11-9-18)31-13-12-28-23(30)20-6-4-5-7-21(20)29-22(16-27)17(14-25)15-26/h4-11,29H,12-13H2,1-3H3,(H,28,30).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 413.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168607756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).