methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate

C11H15N3O2 — CID 15065564

IUPACmethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
SMILESCOC(=O)N(C)CC#CCn1cncc1C
InChIInChI=1S/C11H15N3O2/c1-10-8-12-9-14(10)7-5-4-6-13(2)11(15)16-3/h8-9H,6-7H2,1-3H3
InChIKeyFIOOYQMGUWGZRM-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.89
Rot. Bonds2

About methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate

methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate (PubChem CID 15065564) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
PubChem CID15065564
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Namemethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
SMILESCOC(=O)N(C)CC#CCn1cncc1C
InChIInChI=1S/C11H15N3O2/c1-10-8-12-9-14(10)7-5-4-6-13(2)11(15)16-3/h8-9H,6-7H2,1-3H3
InChIKeyFIOOYQMGUWGZRM-UHFFFAOYSA-N
XLogP0.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.89
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 methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The IUPAC name of methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate (CID 15065564) is methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The canonical SMILES for methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate is COC(=O)N(C)CC#CCn1cncc1C.
What is the InChIKey of methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The InChIKey is FIOOYQMGUWGZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-10-8-12-9-14(10)7-5-4-6-13(2)11(15)16-3/h8-9H,6-7H2,1-3H3.
What are the key properties of methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate has a molecular weight of 221.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate is sourced from PubChem (CID 15065564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).