tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate

C22H34BrN3O2 — CID 118263665

IUPACtert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate
SMILESCc1cnc(N2CCC(N(C(=O)OC(C)(C)C)C3CCCCC3)CC2)c(Br)c1
InChIInChI=1S/C22H34BrN3O2/c1-16-14-19(23)20(24-15-16)25-12-10-18(11-13-25)26(17-8-6-5-7-9-17)21(27)28-22(2,3)4/h14-15,17-18H,5-13H2,1-4H3
InChIKeyRWOBAJIITFCTIT-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate

tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate (PubChem CID 118263665) has the molecular formula C22H34BrN3O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate
PubChem CID118263665
Molecular FormulaC22H34BrN3O2
Molecular Weight452.44 g/mol
Exact Mass451.18
IUPAC Nametert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate
SMILESCc1cnc(N2CCC(N(C(=O)OC(C)(C)C)C3CCCCC3)CC2)c(Br)c1
InChIInChI=1S/C22H34BrN3O2/c1-16-14-19(23)20(24-15-16)25-12-10-18(11-13-25)26(17-8-6-5-7-9-17)21(27)28-22(2,3)4/h14-15,17-18H,5-13H2,1-4H3
InChIKeyRWOBAJIITFCTIT-UHFFFAOYSA-N
XLogP5.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 118267207
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
1-(3-bromo-5-methyl-2-pyridinyl)-N,N-diethylpyrrolidin-3-amine
CID 105367921
1-(3-bromo-5-methyl-2-pyridinyl)-4-propylazepane
CID 105367961
2-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]ethanamine
CID 105367346
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
CID 175963719
CID 175963719
1-(3-bromo-5-methyl-2-pyridinyl)-4-cyclopropylpiperazine
CID 105367783
3-bromo-2-(3-bromopyrrolidin-1-yl)-5-methylpyridine
CID 105368742
lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 175506318
tert-butyl N-[(1S,2S)-2-[(3-bromo-5-methyl-2-pyridinyl)amino]cyclopentyl]carbamate
CID 118317030
3-bromo-N-cyclohexyl-N,5-dimethylpyridin-2-amine
CID 105367626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate (CID 118263665) is tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate is Cc1cnc(N2CCC(N(C(=O)OC(C)(C)C)C3CCCCC3)CC2)c(Br)c1.
What is the InChIKey of tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate?
The InChIKey is RWOBAJIITFCTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O2/c1-16-14-19(23)20(24-15-16)25-12-10-18(11-13-25)26(17-8-6-5-7-9-17)21(27)28-22(2,3)4/h14-15,17-18H,5-13H2,1-4H3.
What are the key properties of tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate?
tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate has a molecular weight of 452.44 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate is sourced from PubChem (CID 118263665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).