tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate

C18H29BrN4O2 — CID 89442949

IUPACtert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Br)cn2CCN2CCC2)CC1
InChIInChI=1S/C18H29BrN4O2/c1-18(2,3)25-17(24)22-9-5-14(6-10-22)16-20-15(19)13-23(16)12-11-21-7-4-8-21/h13-14H,4-12H2,1-3H3
InChIKeyJMUNEJRCGOFWJK-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 89442949) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate
PubChem CID89442949
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Nametert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Br)cn2CCN2CCC2)CC1
InChIInChI=1S/C18H29BrN4O2/c1-18(2,3)25-17(24)22-9-5-14(6-10-22)16-20-15(19)13-23(16)12-11-21-7-4-8-21/h13-14H,4-12H2,1-3H3
InChIKeyJMUNEJRCGOFWJK-UHFFFAOYSA-N
XLogP3.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
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tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
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tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
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tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate
CID 90424480
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate (CID 89442949) is tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Br)cn2CCN2CCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JMUNEJRCGOFWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/c1-18(2,3)25-17(24)22-9-5-14(6-10-22)16-20-15(19)13-23(16)12-11-21-7-4-8-21/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89442949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).