N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide

C11H17N3O — CID 19902309

IUPACN-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide
SMILESCCN(C#N)CC#CC(C)N(C)C(C)=O
InChIInChI=1S/C11H17N3O/c1-5-14(9-12)8-6-7-10(2)13(4)11(3)15/h10H,5,8H2,1-4H3
InChIKeyAWAZGOSBRCUJTQ-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.66
Rot. Bonds3

About N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide

N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide (PubChem CID 19902309) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide
PubChem CID19902309
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC NameN-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide
SMILESCCN(C#N)CC#CC(C)N(C)C(C)=O
InChIInChI=1S/C11H17N3O/c1-5-14(9-12)8-6-7-10(2)13(4)11(3)15/h10H,5,8H2,1-4H3
InChIKeyAWAZGOSBRCUJTQ-UHFFFAOYSA-N
XLogP0.66
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide?
The IUPAC name of N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide (CID 19902309) is N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide?
The canonical SMILES for N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide is CCN(C#N)CC#CC(C)N(C)C(C)=O.
What is the InChIKey of N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide?
The InChIKey is AWAZGOSBRCUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-5-14(9-12)8-6-7-10(2)13(4)11(3)15/h10H,5,8H2,1-4H3.
What are the key properties of N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide?
N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide has a molecular weight of 207.28 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[cyano(ethyl)amino]pent-3-yn-2-yl]-N-methylacetamide is sourced from PubChem (CID 19902309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).