tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate

C28H32N2O3 — CID 142788115

IUPACtert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCc1cc(Nc2ccc(C)cc2C(=O)OC(C)(C)C)cnc1-c1cccc(OC2CC2)c1
InChIInChI=1S/C28H32N2O3/c1-6-19-15-21(17-29-26(19)20-8-7-9-23(16-20)32-22-11-12-22)30-25-13-10-18(2)14-24(25)27(31)33-28(3,4)5/h7-10,13-17,22,30H,6,11-12H2,1-5H3
InChIKeyKFNPBYGEUDOTMY-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate

tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 142788115) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID142788115
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCc1cc(Nc2ccc(C)cc2C(=O)OC(C)(C)C)cnc1-c1cccc(OC2CC2)c1
InChIInChI=1S/C28H32N2O3/c1-6-19-15-21(17-29-26(19)20-8-7-9-23(16-20)32-22-11-12-22)30-25-13-10-18(2)14-24(25)27(31)33-28(3,4)5/h7-10,13-17,22,30H,6,11-12H2,1-5H3
InChIKeyKFNPBYGEUDOTMY-UHFFFAOYSA-N
XLogP6.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate (CID 142788115) is tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate is CCc1cc(Nc2ccc(C)cc2C(=O)OC(C)(C)C)cnc1-c1cccc(OC2CC2)c1.
What is the InChIKey of tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is KFNPBYGEUDOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-6-19-15-21(17-29-26(19)20-8-7-9-23(16-20)32-22-11-12-22)30-25-13-10-18(2)14-24(25)27(31)33-28(3,4)5/h7-10,13-17,22,30H,6,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate?
tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 444.58 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 142788115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).