tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate

C24H31NO2 — CID 158891502

IUPACtert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC2CCCCC2)c(Nc2ccccc2)c1
InChIInChI=1S/C24H31NO2/c1-24(2,3)27-23(26)20-15-14-19(16-18-10-6-4-7-11-18)22(17-20)25-21-12-8-5-9-13-21/h5,8-9,12-15,17-18,25H,4,6-7,10-11,16H2,1-3H3
InChIKeyJPWYPWPRQIHOTB-UHFFFAOYSA-N
MW365.52 g/mol
LogP6.51
Rot. Bonds5

About tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate

tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate (PubChem CID 158891502) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate
PubChem CID158891502
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Nametert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC2CCCCC2)c(Nc2ccccc2)c1
InChIInChI=1S/C24H31NO2/c1-24(2,3)27-23(26)20-15-14-19(16-18-10-6-4-7-11-18)22(17-20)25-21-12-8-5-9-13-21/h5,8-9,12-15,17-18,25H,4,6-7,10-11,16H2,1-3H3
InChIKeyJPWYPWPRQIHOTB-UHFFFAOYSA-N
XLogP6.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate?
The IUPAC name of tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate (CID 158891502) is tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate.
What is the SMILES notation for tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate?
The canonical SMILES for tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CC2CCCCC2)c(Nc2ccccc2)c1.
What is the InChIKey of tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate?
The InChIKey is JPWYPWPRQIHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-24(2,3)27-23(26)20-15-14-19(16-18-10-6-4-7-11-18)22(17-20)25-21-12-8-5-9-13-21/h5,8-9,12-15,17-18,25H,4,6-7,10-11,16H2,1-3H3.
What are the key properties of tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate?
tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate has a molecular weight of 365.52 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate is sourced from PubChem (CID 158891502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).