ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate

C11H15N3O2 — CID 15065567

IUPACethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C11H15N3O2/c1-3-16-11(15)13(2)7-4-5-8-14-9-6-12-10-14/h6,9-10H,3,7-8H2,1-2H3
InChIKeySEVJBVUPQLNSOW-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.97
Rot. Bonds3

About ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate

ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate (PubChem CID 15065567) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
PubChem CID15065567
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C11H15N3O2/c1-3-16-11(15)13(2)7-4-5-8-14-9-6-12-10-14/h6,9-10H,3,7-8H2,1-2H3
InChIKeySEVJBVUPQLNSOW-UHFFFAOYSA-N
XLogP0.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.97
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-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate (CID 15065567) is ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate is CCOC(=O)N(C)CC#CCn1ccnc1.
What is the InChIKey of ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
The InChIKey is SEVJBVUPQLNSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-16-11(15)13(2)7-4-5-8-14-9-6-12-10-14/h6,9-10H,3,7-8H2,1-2H3.
What are the key properties of ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate has a molecular weight of 221.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate is sourced from PubChem (CID 15065567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).