tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate

C18H27ClN2O2 — CID 103759250

IUPACtert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27ClN2O2/c1-13-7-5-9-15(19)16(13)20-11-14-8-6-10-21(12-14)17(22)23-18(2,3)4/h5,7,9,14,20H,6,8,10-12H2,1-4H3
InChIKeyUUNNMWIXTQZARM-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate (PubChem CID 103759250) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
PubChem CID103759250
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27ClN2O2/c1-13-7-5-9-15(19)16(13)20-11-14-8-6-10-21(12-14)17(22)23-18(2,3)4/h5,7,9,14,20H,6,8,10-12H2,1-4H3
InChIKeyUUNNMWIXTQZARM-UHFFFAOYSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate
CID 176569942
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate (CID 103759250) is tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate is Cc1cccc(Cl)c1NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is UUNNMWIXTQZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13-7-5-9-15(19)16(13)20-11-14-8-6-10-21(12-14)17(22)23-18(2,3)4/h5,7,9,14,20H,6,8,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 338.88 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103759250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).