N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide

C23H25N3O3 — CID 166741876

IUPACN-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(C(C)=O)cc1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C23H25N3O3/c1-6-20(28)26(19-13-9-16(10-14-19)15(2)27)21(22(29)25-23(3,4)5)17-7-11-18(24)12-8-17/h1,7-14,21H,24H2,2-5H3,(H,25,29)
InChIKeyGLJXEFOGSAJKKZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.09
Rot. Bonds5

About N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide

N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide (PubChem CID 166741876) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
PubChem CID166741876
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(C(C)=O)cc1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C23H25N3O3/c1-6-20(28)26(19-13-9-16(10-14-19)15(2)27)21(22(29)25-23(3,4)5)17-7-11-18(24)12-8-17/h1,7-14,21H,24H2,2-5H3,(H,25,29)
InChIKeyGLJXEFOGSAJKKZ-UHFFFAOYSA-N
XLogP3.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
CID 166631914
N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 166691986
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
CID 166634044
2-amino-2-(4-aminophenyl)-N-tert-butylacetamide;hydrochloride
CID 19028305
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177384
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
4-amino-5-N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179021
(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide
CID 166742184
N-(3-acetylphenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]furan-2-carboxamide
CID 3221190
(E)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N,3-diphenylprop-2-enamide
CID 102343014
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
CID 166437103

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
The IUPAC name of N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide (CID 166741876) is N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
The canonical SMILES for N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide is C#CC(=O)N(c1ccc(C(C)=O)cc1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
The InChIKey is GLJXEFOGSAJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-6-20(28)26(19-13-9-16(10-14-19)15(2)27)21(22(29)25-23(3,4)5)17-7-11-18(24)12-8-17/h1,7-14,21H,24H2,2-5H3,(H,25,29).
What are the key properties of N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide has a molecular weight of 391.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide is sourced from PubChem (CID 166741876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).