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

C33H42N2O2 — CID 21352607

IUPACtert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cccc(N(Cc2cccc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C33H42N2O2/c1-23-10-8-13-31(18-23)35(30-14-16-34(17-15-30)32(36)37-33(5,6)7)22-27-11-9-12-28(21-27)29-19-24(2)26(4)25(3)20-29/h8-13,18-21,30H,14-17,22H2,1-7H3
InChIKeyVJVCRDPCDCMRGI-UHFFFAOYSA-N
MW498.71 g/mol
LogP7.99
Rot. Bonds5

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

tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352607) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID21352607
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Nametert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cccc(N(Cc2cccc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C33H42N2O2/c1-23-10-8-13-31(18-23)35(30-14-16-34(17-15-30)32(36)37-33(5,6)7)22-27-11-9-12-28(21-27)29-19-24(2)26(4)25(3)20-29/h8-13,18-21,30H,14-17,22H2,1-7H3
InChIKeyVJVCRDPCDCMRGI-UHFFFAOYSA-N
XLogP7.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate (CID 21352607) is tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate is Cc1cccc(N(Cc2cccc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is VJVCRDPCDCMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-23-10-8-13-31(18-23)35(30-14-16-34(17-15-30)32(36)37-33(5,6)7)22-27-11-9-12-28(21-27)29-19-24(2)26(4)25(3)20-29/h8-13,18-21,30H,14-17,22H2,1-7H3.
What are the key properties of tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 498.71 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).