N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide

C17H22N2O — CID 15014570

IUPACN-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
SMILESCC(=O)N(CC#CCN1CCCC1)Cc1ccccc1
InChIInChI=1S/C17H22N2O/c1-16(20)19(15-17-9-3-2-4-10-17)14-8-7-13-18-11-5-6-12-18/h2-4,9-10H,5-6,11-15H2,1H3
InChIKeyQHMYUPDMIFHXTO-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.13
Rot. Bonds4

About N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide

N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide (PubChem CID 15014570) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
PubChem CID15014570
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
SMILESCC(=O)N(CC#CCN1CCCC1)Cc1ccccc1
InChIInChI=1S/C17H22N2O/c1-16(20)19(15-17-9-3-2-4-10-17)14-8-7-13-18-11-5-6-12-18/h2-4,9-10H,5-6,11-15H2,1H3
InChIKeyQHMYUPDMIFHXTO-UHFFFAOYSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
The IUPAC name of N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide (CID 15014570) is N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide.
What is the SMILES notation for N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
The canonical SMILES for N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide is CC(=O)N(CC#CCN1CCCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
The InChIKey is QHMYUPDMIFHXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-16(20)19(15-17-9-3-2-4-10-17)14-8-7-13-18-11-5-6-12-18/h2-4,9-10H,5-6,11-15H2,1H3.
What are the key properties of N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide has a molecular weight of 270.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide is sourced from PubChem (CID 15014570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).