tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

C19H28BrN3O3 — CID 58002056

IUPACtert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2ccnc(Br)c2)CC1
InChIInChI=1S/C19H28BrN3O3/c1-19(2,3)26-18(25)23-12-14-6-4-13(5-7-14)11-22-17(24)15-8-9-21-16(20)10-15/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJDYPCDSERBGWLB-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 58002056) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID58002056
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Nametert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2ccnc(Br)c2)CC1
InChIInChI=1S/C19H28BrN3O3/c1-19(2,3)26-18(25)23-12-14-6-4-13(5-7-14)11-22-17(24)15-8-9-21-16(20)10-15/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJDYPCDSERBGWLB-UHFFFAOYSA-N
XLogP3.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 58001948
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 58002083
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
CID 113255193
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
2-bromo-N-[2-(tert-butylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 103752009
N-[[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]methyl]acetamide
CID 103754890
2-bromo-N-(2-cyclohexyloxyethyl)pyridine-4-carboxamide
CID 113255607
tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548737
2-bromo-N-(2-methyl-2-methylsulfonylpropyl)pyridine-4-carboxamide
CID 113255247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (CID 58002056) is tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2ccnc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is JDYPCDSERBGWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-19(2,3)26-18(25)23-12-14-6-4-13(5-7-14)11-22-17(24)15-8-9-21-16(20)10-15/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 426.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58002056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).