benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate

C20H22BrN3O3 — CID 58933764

IUPACbenzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccncc1Br
InChIInChI=1S/C20H22BrN3O3/c21-18-13-22-9-6-17(18)19(25)23-12-15-7-10-24(11-8-15)20(26)27-14-16-4-2-1-3-5-16/h1-6,9,13,15H,7-8,10-12,14H2,(H,23,25)
InChIKeyXMBMGLVWCFWEMN-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.62
Rot. Bonds5

About benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate

benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58933764) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58933764
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Namebenzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccncc1Br
InChIInChI=1S/C20H22BrN3O3/c21-18-13-22-9-6-17(18)19(25)23-12-15-7-10-24(11-8-15)20(26)27-14-16-4-2-1-3-5-16/h1-6,9,13,15H,7-8,10-12,14H2,(H,23,25)
InChIKeyXMBMGLVWCFWEMN-UHFFFAOYSA-N
XLogP3.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[(pyridazine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933452
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592
benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933687
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 58933693
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-[[(4-phenyl-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933656
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 170459934

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 58933764) is benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate is O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccncc1Br.
What is the InChIKey of benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is XMBMGLVWCFWEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-18-13-22-9-6-17(18)19(25)23-12-15-7-10-24(11-8-15)20(26)27-14-16-4-2-1-3-5-16/h1-6,9,13,15H,7-8,10-12,14H2,(H,23,25).
What are the key properties of benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 432.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58933764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).