2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid

C28H33N3O3 — CID 170459214

IUPAC2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid
SMILESCCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN2CCCOCC2)c1C(=O)O
InChIInChI=1S/C28H33N3O3/c1-3-20-17-24(22-9-11-29-12-10-22)18-21(4-2)27(20)30-25-8-5-7-23(26(25)28(32)33)19-31-13-6-15-34-16-14-31/h5,7-12,17-18,30H,3-4,6,13-16,19H2,1-2H3,(H,32,33)
InChIKeyDYKGFUNWMFFSJF-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.54
Rot. Bonds8

About 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid

2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid (PubChem CID 170459214) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid
PubChem CID170459214
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid
SMILESCCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN2CCCOCC2)c1C(=O)O
InChIInChI=1S/C28H33N3O3/c1-3-20-17-24(22-9-11-29-12-10-22)18-21(4-2)27(20)30-25-8-5-7-23(26(25)28(32)33)19-31-13-6-15-34-16-14-31/h5,7-12,17-18,30H,3-4,6,13-16,19H2,1-2H3,(H,32,33)
InChIKeyDYKGFUNWMFFSJF-UHFFFAOYSA-N
XLogP5.54
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid?
The IUPAC name of 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid (CID 170459214) is 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid?
The canonical SMILES for 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid is CCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN2CCCOCC2)c1C(=O)O.
What is the InChIKey of 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid?
The InChIKey is DYKGFUNWMFFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-20-17-24(22-9-11-29-12-10-22)18-21(4-2)27(20)30-25-8-5-7-23(26(25)28(32)33)19-31-13-6-15-34-16-14-31/h5,7-12,17-18,30H,3-4,6,13-16,19H2,1-2H3,(H,32,33).
What are the key properties of 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid?
2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-pyridin-4-ylanilino)-6-(1,4-oxazepan-4-ylmethyl)benzoic acid is sourced from PubChem (CID 170459214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).