4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide

C24H23N3O3 — CID 87072732

IUPAC4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide
SMILESCC(C)C1(NC(=O)c2ccc(C#CC#Cc3ccc(N)cc3)cc2)CCN(O)C1=O
InChIInChI=1S/C24H23N3O3/c1-17(2)24(15-16-27(30)23(24)29)26-22(28)20-11-7-18(8-12-20)5-3-4-6-19-9-13-21(25)14-10-19/h7-14,17,30H,15-16,25H2,1-2H3,(H,26,28)
InChIKeySGBFUHMVARNLKP-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.42
Rot. Bonds3

About 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide (PubChem CID 87072732) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide
PubChem CID87072732
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide
SMILESCC(C)C1(NC(=O)c2ccc(C#CC#Cc3ccc(N)cc3)cc2)CCN(O)C1=O
InChIInChI=1S/C24H23N3O3/c1-17(2)24(15-16-27(30)23(24)29)26-22(28)20-11-7-18(8-12-20)5-3-4-6-19-9-13-21(25)14-10-19/h7-14,17,30H,15-16,25H2,1-2H3,(H,26,28)
InChIKeySGBFUHMVARNLKP-UHFFFAOYSA-N
XLogP2.42
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide (CID 87072732) is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide is CC(C)C1(NC(=O)c2ccc(C#CC#Cc3ccc(N)cc3)cc2)CCN(O)C1=O.
What is the InChIKey of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide?
The InChIKey is SGBFUHMVARNLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17(2)24(15-16-27(30)23(24)29)26-22(28)20-11-7-18(8-12-20)5-3-4-6-19-9-13-21(25)14-10-19/h7-14,17,30H,15-16,25H2,1-2H3,(H,26,28).
What are the key properties of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide?
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide has a molecular weight of 401.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-(1-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 87072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).