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

C12H17N3O2 — CID 15065568

IUPACethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
SMILESCCOC(=O)N(C)CC#CCn1cncc1C
InChIInChI=1S/C12H17N3O2/c1-4-17-12(16)14(3)7-5-6-8-15-10-13-9-11(15)2/h9-10H,4,7-8H2,1-3H3
InChIKeyKSVKCVNJJFGDSY-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.28
Rot. Bonds3

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

ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate (PubChem CID 15065568) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
PubChem CID15065568
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
SMILESCCOC(=O)N(C)CC#CCn1cncc1C
InChIInChI=1S/C12H17N3O2/c1-4-17-12(16)14(3)7-5-6-8-15-10-13-9-11(15)2/h9-10H,4,7-8H2,1-3H3
InChIKeyKSVKCVNJJFGDSY-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
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-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The IUPAC name of ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate (CID 15065568) is ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate is CCOC(=O)N(C)CC#CCn1cncc1C.
What is the InChIKey of ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The InChIKey is KSVKCVNJJFGDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-17-12(16)14(3)7-5-6-8-15-10-13-9-11(15)2/h9-10H,4,7-8H2,1-3H3.
What are the key properties of ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate has a molecular weight of 235.29 g/mol, XLogP of 1.28, 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-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate is sourced from PubChem (CID 15065568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).