tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate

C31H36N2O3 — CID 58508481

IUPACtert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate
SMILESCc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O3/c1-21-11-7-8-12-25(21)23-14-16-26(30(35)36-31(3,4)5)28(19-23)32-29(34)27-20-24(15-13-22(27)2)33-17-9-6-10-18-33/h7-8,11-16,19-20H,6,9-10,17-18H2,1-5H3,(H,32,34)
InChIKeyODDAGZMQXQQYSQ-UHFFFAOYSA-N
MW484.64 g/mol
LogP7.17
Rot. Bonds5

About tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate

tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate (PubChem CID 58508481) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate
PubChem CID58508481
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate
SMILESCc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O3/c1-21-11-7-8-12-25(21)23-14-16-26(30(35)36-31(3,4)5)28(19-23)32-29(34)27-20-24(15-13-22(27)2)33-17-9-6-10-18-33/h7-8,11-16,19-20H,6,9-10,17-18H2,1-5H3,(H,32,34)
InChIKeyODDAGZMQXQQYSQ-UHFFFAOYSA-N
XLogP7.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate (CID 58508481) is tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate is Cc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2C)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate?
The InChIKey is ODDAGZMQXQQYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-21-11-7-8-12-25(21)23-14-16-26(30(35)36-31(3,4)5)28(19-23)32-29(34)27-20-24(15-13-22(27)2)33-17-9-6-10-18-33/h7-8,11-16,19-20H,6,9-10,17-18H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate?
tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate has a molecular weight of 484.64 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 58508481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).