tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate

C15H25N3O4 — CID 104952107

IUPACtert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CC1COCCO1
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(19)17-5-4-12-8-16-11-18(12)9-13-10-20-6-7-21-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,17,19)
InChIKeyGLKQVAGPYSAWAZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.37
Rot. Bonds5

About tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104952107) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID104952107
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CC1COCCO1
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(19)17-5-4-12-8-16-11-18(12)9-13-10-20-6-7-21-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,17,19)
InChIKeyGLKQVAGPYSAWAZ-UHFFFAOYSA-N
XLogP1.37
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[3-[2-(oxan-2-yl)ethyl]imidazol-4-yl]ethyl]carbamate
CID 106000286
tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952122
tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952245
tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
CID 102013627
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114720434
tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
tert-butyl N-[2-[3-(4-methyloxan-4-yl)imidazol-4-yl]ethyl]carbamate
CID 104952270
tert-butyl N-[2-[3-(2-propan-2-yloxyethyl)imidazol-4-yl]ethyl]carbamate
CID 114722443
tert-butyl N-[2-[3-(1-cyclobutylethyl)imidazol-4-yl]ethyl]carbamate
CID 114722724
tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate
CID 104952098
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952077

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate (CID 104952107) is tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1CC1COCCO1.
What is the InChIKey of tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is GLKQVAGPYSAWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-15(2,3)22-14(19)17-5-4-12-8-16-11-18(12)9-13-10-20-6-7-21-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).