N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide

C17H28N2O — CID 95127927

IUPACN-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide
SMILESCCC#CCN1CCC=C([C@H](CC(C)C)NC(C)=O)C1
InChIInChI=1S/C17H28N2O/c1-5-6-7-10-19-11-8-9-16(13-19)17(12-14(2)3)18-15(4)20/h9,14,17H,5,8,10-13H2,1-4H3,(H,18,20)/t17-/m0/s1
InChIKeyLJOMNJWYFCNGQB-KRWDZBQOSA-N
MW276.42 g/mol
LogP2.58
Rot. Bonds5

About N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide

N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide (PubChem CID 95127927) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide
PubChem CID95127927
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide
SMILESCCC#CCN1CCC=C([C@H](CC(C)C)NC(C)=O)C1
InChIInChI=1S/C17H28N2O/c1-5-6-7-10-19-11-8-9-16(13-19)17(12-14(2)3)18-15(4)20/h9,14,17H,5,8,10-13H2,1-4H3,(H,18,20)/t17-/m0/s1
InChIKeyLJOMNJWYFCNGQB-KRWDZBQOSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]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-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide?
The IUPAC name of N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide (CID 95127927) is N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide?
The canonical SMILES for N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide is CCC#CCN1CCC=C([C@H](CC(C)C)NC(C)=O)C1.
What is the InChIKey of N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide?
The InChIKey is LJOMNJWYFCNGQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2O/c1-5-6-7-10-19-11-8-9-16(13-19)17(12-14(2)3)18-15(4)20/h9,14,17H,5,8,10-13H2,1-4H3,(H,18,20)/t17-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide?
N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide has a molecular weight of 276.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-(1-pent-2-ynyl-3,6-dihydro-2H-pyridin-5-yl)butyl]acetamide is sourced from PubChem (CID 95127927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).