tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate

C17H25N4O2+ — CID 123984153

IUPACtert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCc1[nH]c(CCNC(=O)OC(C)(C)C)nc1-c1ccc[n+](C)c1
InChIInChI=1S/C17H24N4O2/c1-12-15(13-7-6-10-21(5)11-13)20-14(19-12)8-9-18-16(22)23-17(2,3)4/h6-7,10-11H,8-9H2,1-5H3,(H-,18,19,20,22)/p+1
InChIKeyWQBBUWVLLFXRTR-UHFFFAOYSA-O
MW317.41 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 123984153) has the molecular formula C17H25N4O2+ and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID123984153
Molecular FormulaC17H25N4O2+
Molecular Weight317.41 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCc1[nH]c(CCNC(=O)OC(C)(C)C)nc1-c1ccc[n+](C)c1
InChIInChI=1S/C17H24N4O2/c1-12-15(13-7-6-10-21(5)11-13)20-14(19-12)8-9-18-16(22)23-17(2,3)4/h6-7,10-11H,8-9H2,1-5H3,(H-,18,19,20,22)/p+1
InChIKeyWQBBUWVLLFXRTR-UHFFFAOYSA-O
XLogP2.28
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]carbamate
CID 102970151
2-[5-methyl-4-(4-phenylphenyl)-1H-imidazol-2-yl]ethylcarbamic acid
CID 68888401
tert-butyl N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]carbamate
CID 57366772
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 102970592
tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 102125235
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71279113
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate (CID 123984153) is tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate is Cc1[nH]c(CCNC(=O)OC(C)(C)C)nc1-c1ccc[n+](C)c1.
What is the InChIKey of tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is WQBBUWVLLFXRTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O2/c1-12-15(13-7-6-10-21(5)11-13)20-14(19-12)8-9-18-16(22)23-17(2,3)4/h6-7,10-11H,8-9H2,1-5H3,(H-,18,19,20,22)/p+1.
What are the key properties of tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-methyl-4-(1-methylpyridin-1-ium-3-yl)-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 123984153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).