tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate

C16H29N3O2 — CID 114706289

IUPACtert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate
SMILESCCC(C)CC(C)n1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-7-12(2)8-13(3)19-11-17-9-14(19)10-18-15(20)21-16(4,5)6/h9,11-13H,7-8,10H2,1-6H3,(H,18,20)
InChIKeySSYHISPLEPNWDK-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate

tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate (PubChem CID 114706289) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate
PubChem CID114706289
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate
SMILESCCC(C)CC(C)n1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-7-12(2)8-13(3)19-11-17-9-14(19)10-18-15(20)21-16(4,5)6/h9,11-13H,7-8,10H2,1-6H3,(H,18,20)
InChIKeySSYHISPLEPNWDK-UHFFFAOYSA-N
XLogP3.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068
tert-butyl N-[[3-(1-cyclobutylethyl)imidazol-4-yl]methyl]carbamate
CID 114707891
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
tert-butyl N-[2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]imidazol-4-yl]ethyl]carbamate
CID 104952166
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate (CID 114706289) is tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate is CCC(C)CC(C)n1cncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate?
The InChIKey is SSYHISPLEPNWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-7-12(2)8-13(3)19-11-17-9-14(19)10-18-15(20)21-16(4,5)6/h9,11-13H,7-8,10H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate has a molecular weight of 295.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114706289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).