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

C12H17N3O2 — CID 15065566

IUPACmethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
SMILESCOC(=O)N(C)C(C)C#CCn1cncc1C
InChIInChI=1S/C12H17N3O2/c1-10(14(3)12(16)17-4)6-5-7-15-9-13-8-11(15)2/h8-10H,7H2,1-4H3
InChIKeyBMNGHVNPODADLK-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.28
Rot. Bonds2

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

methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate (PubChem CID 15065566) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
PubChem CID15065566
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
SMILESCOC(=O)N(C)C(C)C#CCn1cncc1C
InChIInChI=1S/C12H17N3O2/c1-10(14(3)12(16)17-4)6-5-7-15-9-13-8-11(15)2/h8-10H,7H2,1-4H3
InChIKeyBMNGHVNPODADLK-UHFFFAOYSA-N
XLogP1.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
The IUPAC name of methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate (CID 15065566) is methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
The canonical SMILES for methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate is COC(=O)N(C)C(C)C#CCn1cncc1C.
What is the InChIKey of methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
The InChIKey is BMNGHVNPODADLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-10(14(3)12(16)17-4)6-5-7-15-9-13-8-11(15)2/h8-10H,7H2,1-4H3.
What are the key properties of methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate?
methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate has a molecular weight of 235.29 g/mol, XLogP of 1.28, 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-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate is sourced from PubChem (CID 15065566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).