ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate

C13H19N3O2 — CID 15065570

IUPACethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
SMILESCCOC(=O)N(C)C(C)C#CCn1cncc1C
InChIInChI=1S/C13H19N3O2/c1-5-18-13(17)15(4)11(2)7-6-8-16-10-14-9-12(16)3/h9-11H,5,8H2,1-4H3
InChIKeyHCKPUWNFINFVTI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.67
Rot. Bonds3

About ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate

ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate (PubChem CID 15065570) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
PubChem CID15065570
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
SMILESCCOC(=O)N(C)C(C)C#CCn1cncc1C
InChIInChI=1S/C13H19N3O2/c1-5-18-13(17)15(4)11(2)7-6-8-16-10-14-9-12(16)3/h9-11H,5,8H2,1-4H3
InChIKeyHCKPUWNFINFVTI-UHFFFAOYSA-N
XLogP1.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
The IUPAC name of ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate (CID 15065570) is ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate is CCOC(=O)N(C)C(C)C#CCn1cncc1C.
What is the InChIKey of ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
The InChIKey is HCKPUWNFINFVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-5-18-13(17)15(4)11(2)7-6-8-16-10-14-9-12(16)3/h9-11H,5,8H2,1-4H3.
What are the key properties of ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate is sourced from PubChem (CID 15065570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).