tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate

C18H28ClN3O2 — CID 71647875

IUPACtert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)nc1)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)24-17(23)22-9-7-14(8-10-22)12-21(4)13-15-5-6-16(19)20-11-15/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyLJWFTTRMLRMTFE-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 71647875) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
PubChem CID71647875
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)nc1)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)24-17(23)22-9-7-14(8-10-22)12-21(4)13-15-5-6-16(19)20-11-15/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyLJWFTTRMLRMTFE-UHFFFAOYSA-N
XLogP3.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647809
tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
CID 71629616
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate (CID 71647875) is tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate is CN(Cc1ccc(Cl)nc1)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LJWFTTRMLRMTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-18(2,3)24-17(23)22-9-7-14(8-10-22)12-21(4)13-15-5-6-16(19)20-11-15/h5-6,11,14H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).