N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide

C23H26N4O3 — CID 166631914

IUPACN-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(NC(C)=O)cc1)C(C(=O)NC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C23H26N4O3/c1-6-20(29)27(19-12-10-18(11-13-19)25-15(2)28)21(22(30)26-23(3,4)5)16-8-7-9-17(24)14-16/h1,7-14,21H,24H2,2-5H3,(H,25,28)(H,26,30)
InChIKeySTAWJRUYGBGFPG-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.85
Rot. Bonds5

About N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide

N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide (PubChem CID 166631914) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
PubChem CID166631914
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(NC(C)=O)cc1)C(C(=O)NC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C23H26N4O3/c1-6-20(29)27(19-12-10-18(11-13-19)25-15(2)28)21(22(30)26-23(3,4)5)16-8-7-9-17(24)14-16/h1,7-14,21H,24H2,2-5H3,(H,25,28)(H,26,30)
InChIKeySTAWJRUYGBGFPG-UHFFFAOYSA-N
XLogP2.85
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
CID 166741876
methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
CID 166634044
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 112687729
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630014
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
CID 91826025
2-(3-aminophenyl)-N-(4-methylphenyl)propanamide
CID 106590701
N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221759
N-[(1R)-2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7434827
(2S)-2-(4-acetamidoanilino)-N-tert-butylpropanamide
CID 35994885
2-(3-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 106590705

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
The IUPAC name of N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide (CID 166631914) is N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide.
What is the SMILES notation for N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
The canonical SMILES for N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide is C#CC(=O)N(c1ccc(NC(C)=O)cc1)C(C(=O)NC(C)(C)C)c1cccc(N)c1.
What is the InChIKey of N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
The InChIKey is STAWJRUYGBGFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-6-20(29)27(19-12-10-18(11-13-19)25-15(2)28)21(22(30)26-23(3,4)5)16-8-7-9-17(24)14-16/h1,7-14,21H,24H2,2-5H3,(H,25,28)(H,26,30).
What are the key properties of N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide?
N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide has a molecular weight of 406.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide is sourced from PubChem (CID 166631914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).