tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate

C17H23Cl3N2O2 — CID 113256271

IUPACtert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C17H23Cl3N2O2/c1-17(2,3)24-16(23)22-6-4-5-11(10-22)9-21-15-8-13(19)12(18)7-14(15)20/h7-8,11,21H,4-6,9-10H2,1-3H3
InChIKeyYPJSGSCIKMEWPB-UHFFFAOYSA-N
MW393.74 g/mol
LogP5.71
Rot. Bonds3

About tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate (PubChem CID 113256271) has the molecular formula C17H23Cl3N2O2 and a molecular weight of 393.74 g/mol. Its IUPAC name is tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
PubChem CID113256271
Molecular FormulaC17H23Cl3N2O2
Molecular Weight393.74 g/mol
Exact Mass392.08
IUPAC Nametert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C17H23Cl3N2O2/c1-17(2,3)24-16(23)22-6-4-5-11(10-22)9-21-15-8-13(19)12(18)7-14(15)20/h7-8,11,21H,4-6,9-10H2,1-3H3
InChIKeyYPJSGSCIKMEWPB-UHFFFAOYSA-N
XLogP5.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
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-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
CID 89286179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate (CID 113256271) is tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is YPJSGSCIKMEWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl3N2O2/c1-17(2,3)24-16(23)22-6-4-5-11(10-22)9-21-15-8-13(19)12(18)7-14(15)20/h7-8,11,21H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 393.74 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 113256271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).