methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate

C11H20N2O2 — CID 15065524

IUPACmethyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate
SMILESCCN(CC)CC#CCN(C)C(=O)OC
InChIInChI=1S/C11H20N2O2/c1-5-13(6-2)10-8-7-9-12(3)11(14)15-4/h5-6,9-10H2,1-4H3
InChIKeyLZYXLSUFYJDQTF-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.03
Rot. Bonds4

About methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate

methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate (PubChem CID 15065524) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate
PubChem CID15065524
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate
SMILESCCN(CC)CC#CCN(C)C(=O)OC
InChIInChI=1S/C11H20N2O2/c1-5-13(6-2)10-8-7-9-12(3)11(14)15-4/h5-6,9-10H2,1-4H3
InChIKeyLZYXLSUFYJDQTF-UHFFFAOYSA-N
XLogP1.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate (CID 15065524) is methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate is CCN(CC)CC#CCN(C)C(=O)OC.
What is the InChIKey of methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate?
The InChIKey is LZYXLSUFYJDQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-5-13(6-2)10-8-7-9-12(3)11(14)15-4/h5-6,9-10H2,1-4H3.
What are the key properties of methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate?
methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate has a molecular weight of 212.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(diethylamino)but-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 15065524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).