tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate

C31H38ClN3O2 — CID 21352596

IUPACtert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(CN(c3ccc(Cl)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C31H38ClN3O2/c1-21-17-25(18-22(2)23(21)3)29-19-24(11-14-33-29)20-35(27-9-7-26(32)8-10-27)28-12-15-34(16-13-28)30(36)37-31(4,5)6/h7-11,14,17-19,28H,12-13,15-16,20H2,1-6H3
InChIKeyCLPHWVOKBZHPTF-UHFFFAOYSA-N
MW520.12 g/mol
LogP7.73
Rot. Bonds5

About tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352596) has the molecular formula C31H38ClN3O2 and a molecular weight of 520.12 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID21352596
Molecular FormulaC31H38ClN3O2
Molecular Weight520.12 g/mol
Exact Mass519.27
IUPAC Nametert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(CN(c3ccc(Cl)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C31H38ClN3O2/c1-21-17-25(18-22(2)23(21)3)29-19-24(11-14-33-29)20-35(27-9-7-26(32)8-10-27)28-12-15-34(16-13-28)30(36)37-31(4,5)6/h7-11,14,17-19,28H,12-13,15-16,20H2,1-6H3
InChIKeyCLPHWVOKBZHPTF-UHFFFAOYSA-N
XLogP7.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 21352596) is tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cc(CN(c3ccc(Cl)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C.
What is the InChIKey of tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is CLPHWVOKBZHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O2/c1-21-17-25(18-22(2)23(21)3)29-19-24(11-14-33-29)20-35(27-9-7-26(32)8-10-27)28-12-15-34(16-13-28)30(36)37-31(4,5)6/h7-11,14,17-19,28H,12-13,15-16,20H2,1-6H3.
What are the key properties of tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 520.12 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).