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

C17H24Cl2N2O2 — CID 106632864

IUPACtert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)21-9-5-4-6-13(21)11-20-12-7-8-14(18)15(19)10-12/h7-8,10,13,20H,4-6,9,11H2,1-3H3
InChIKeyGQSYAMBTDOIONI-UHFFFAOYSA-N
MW359.30 g/mol
LogP5.19
Rot. Bonds3

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

tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate (PubChem CID 106632864) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
PubChem CID106632864
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Nametert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)21-9-5-4-6-13(21)11-20-12-7-8-14(18)15(19)10-12/h7-8,10,13,20H,4-6,9,11H2,1-3H3
InChIKeyGQSYAMBTDOIONI-UHFFFAOYSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
CID 169325722
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71634364
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate (CID 106632864) is tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is GQSYAMBTDOIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)21-9-5-4-6-13(21)11-20-12-7-8-14(18)15(19)10-12/h7-8,10,13,20H,4-6,9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106632864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).