tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate

C17H30N4O2 — CID 104952122

IUPACtert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
SMILESCN1CCCC(Cn2cncc2CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)19-8-7-15-10-18-13-21(15)12-14-6-5-9-20(4)11-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,19,22)
InChIKeyMISXXMYJIAHARF-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 104952122) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
PubChem CID104952122
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
SMILESCN1CCCC(Cn2cncc2CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)19-8-7-15-10-18-13-21(15)12-14-6-5-9-20(4)11-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,19,22)
InChIKeyMISXXMYJIAHARF-UHFFFAOYSA-N
XLogP2.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-4-yl)imidazol-4-yl]ethyl]carbamate
CID 104951999
tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
CID 102013627
tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952107
tert-butyl N-[2-[3-(1-cyclobutylethyl)imidazol-4-yl]ethyl]carbamate
CID 114722724
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
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
tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952245
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114720434
tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate
CID 104952098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate (CID 104952122) is tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate is CN1CCCC(Cn2cncc2CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate?
The InChIKey is MISXXMYJIAHARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)19-8-7-15-10-18-13-21(15)12-14-6-5-9-20(4)11-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.29, 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-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).