benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate

C20H22ClN3O3 — CID 58933687

IUPACbenzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)n1
InChIInChI=1S/C20H22ClN3O3/c21-18-8-4-7-17(23-18)19(25)22-13-15-9-11-24(12-10-15)20(26)27-14-16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,22,25)
InChIKeyWJGXLSRRFLJVDI-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.51
Rot. Bonds5

About benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate

benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58933687) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58933687
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namebenzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)n1
InChIInChI=1S/C20H22ClN3O3/c21-18-8-4-7-17(23-18)19(25)22-13-15-9-11-24(12-10-15)20(26)27-14-16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,22,25)
InChIKeyWJGXLSRRFLJVDI-UHFFFAOYSA-N
XLogP3.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 58933693
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592
benzyl 4-[(pyridazine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933452
benzyl 4-[[(4-phenyl-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933656
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933764
benzyl 4-[(1H-indole-5-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933443
6-chloro-N-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride
CID 91645277
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 58933687) is benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate is O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cccc(Cl)n1.
What is the InChIKey of benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is WJGXLSRRFLJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-18-8-4-7-17(23-18)19(25)22-13-15-9-11-24(12-10-15)20(26)27-14-16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,22,25).
What are the key properties of benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).