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

C16H22N4O2 — CID 104952077

IUPACtert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1Cc1cccnc1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-8-6-14-10-18-12-20(14)11-13-5-4-7-17-9-13/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,19,21)
InChIKeyDQWGSEUOVNEWID-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.39
Rot. Bonds5

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

tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104952077) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID104952077
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1Cc1cccnc1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-8-6-14-10-18-12-20(14)11-13-5-4-7-17-9-13/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,19,21)
InChIKeyDQWGSEUOVNEWID-UHFFFAOYSA-N
XLogP2.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
CID 102013627
tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[2-[3-(2-propan-2-yloxyethyl)imidazol-4-yl]ethyl]carbamate
CID 114722443
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114720434
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate
CID 11142934
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
tert-butyl N-[2-[3-(1-pyridin-2-ylethyl)imidazol-4-yl]ethyl]carbamate
CID 104952089
tert-butyl N-[2-[4-[[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methoxy]phenyl]ethyl]carbamate
CID 166791829
tert-butyl N-[2-[3-(3,4-dimethylphenyl)imidazol-4-yl]ethyl]carbamate
CID 104952049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate (CID 104952077) is tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1Cc1cccnc1.
What is the InChIKey of tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is DQWGSEUOVNEWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-8-6-14-10-18-12-20(14)11-13-5-4-7-17-9-13/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 302.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).