tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate

C17H26BrN3O2 — CID 104856976

IUPACtert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2cncc(Br)c2)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-15-6-4-14(5-7-15)20-10-12-8-13(18)11-19-9-12/h8-9,11,14-15,20H,4-7,10H2,1-3H3,(H,21,22)
InChIKeyIQOMESOWGBBUJX-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate (PubChem CID 104856976) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
PubChem CID104856976
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2cncc(Br)c2)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-15-6-4-14(5-7-15)20-10-12-8-13(18)11-19-9-12/h8-9,11,14-15,20H,4-7,10H2,1-3H3,(H,21,22)
InChIKeyIQOMESOWGBBUJX-UHFFFAOYSA-N
XLogP3.77
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[3-[(3-bromophenyl)methylamino]cyclobutyl]carbamate
CID 80560677
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
CID 113240121
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[4-(thiadiazol-4-ylmethylamino)cyclohexyl]carbamate
CID 103923191
tert-butyl N-[4-(furan-2-ylmethylamino)cyclohexyl]carbamate
CID 78998933
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]cyclohexyl]carbamate
CID 103845092
tert-butyl N-[4-[(3-methyl-2-pyridinyl)methylamino]cyclohexyl]carbamate
CID 58997040
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate (CID 104856976) is tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCc2cncc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate?
The InChIKey is IQOMESOWGBBUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-15-6-4-14(5-7-15)20-10-12-8-13(18)11-19-9-12/h8-9,11,14-15,20H,4-7,10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate has a molecular weight of 384.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 104856976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).