tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate

C19H28Cl2N2O2 — CID 134158346

IUPACtert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCc1cc(Cl)cc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28Cl2N2O2/c1-13(22-11-14-8-16(20)10-17(21)9-14)15-6-5-7-23(12-15)18(24)25-19(2,3)4/h8-10,13,15,22H,5-7,11-12H2,1-4H3
InChIKeyNBYZLQHNPUFIRI-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 134158346) has the molecular formula C19H28Cl2N2O2 and a molecular weight of 387.35 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate
PubChem CID134158346
Molecular FormulaC19H28Cl2N2O2
Molecular Weight387.35 g/mol
Exact Mass386.15
IUPAC Nametert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCc1cc(Cl)cc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28Cl2N2O2/c1-13(22-11-14-8-16(20)10-17(21)9-14)15-6-5-7-23(12-15)18(24)25-19(2,3)4/h8-10,13,15,22H,5-7,11-12H2,1-4H3
InChIKeyNBYZLQHNPUFIRI-UHFFFAOYSA-N
XLogP5.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate (CID 134158346) is tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate is CC(NCc1cc(Cl)cc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is NBYZLQHNPUFIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2O2/c1-13(22-11-14-8-16(20)10-17(21)9-14)15-6-5-7-23(12-15)18(24)25-19(2,3)4/h8-10,13,15,22H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 387.35 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134158346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).