tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate

C13H23N3O2 — CID 69325236

IUPACtert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate
SMILESCc1nccn1CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-11-14-7-10-16(11)9-6-8-15(5)12(17)18-13(2,3)4/h7,10H,6,8-9H2,1-5H3
InChIKeyRTVGAXKLPHXKDT-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate

tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate (PubChem CID 69325236) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate
PubChem CID69325236
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate
SMILESCc1nccn1CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-11-14-7-10-16(11)9-6-8-15(5)12(17)18-13(2,3)4/h7,10H,6,8-9H2,1-5H3
InChIKeyRTVGAXKLPHXKDT-UHFFFAOYSA-N
XLogP2.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate (CID 69325236) is tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate is Cc1nccn1CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate?
The InChIKey is RTVGAXKLPHXKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-11-14-7-10-16(11)9-6-8-15(5)12(17)18-13(2,3)4/h7,10H,6,8-9H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate?
tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 69325236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).