ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate

C12H17N3O2 — CID 15065569

IUPACethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
SMILESCCOC(=O)N(C)C(C)C#CCn1ccnc1
InChIInChI=1S/C12H17N3O2/c1-4-17-12(16)14(3)11(2)6-5-8-15-9-7-13-10-15/h7,9-11H,4,8H2,1-3H3
InChIKeyYGWDHIICDQPPEB-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.36
Rot. Bonds3

About ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate

ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate (PubChem CID 15065569) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
PubChem CID15065569
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
SMILESCCOC(=O)N(C)C(C)C#CCn1ccnc1
InChIInChI=1S/C12H17N3O2/c1-4-17-12(16)14(3)11(2)6-5-8-15-9-7-13-10-15/h7,9-11H,4,8H2,1-3H3
InChIKeyYGWDHIICDQPPEB-UHFFFAOYSA-N
XLogP1.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.36
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-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate?
The IUPAC name of ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate (CID 15065569) is ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate is CCOC(=O)N(C)C(C)C#CCn1ccnc1.
What is the InChIKey of ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate?
The InChIKey is YGWDHIICDQPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-17-12(16)14(3)11(2)6-5-8-15-9-7-13-10-15/h7,9-11H,4,8H2,1-3H3.
What are the key properties of ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate?
ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate has a molecular weight of 235.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate is sourced from PubChem (CID 15065569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).