5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid

C24H28N2O5 — CID 69431498

IUPAC5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
SMILESCc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1N.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H24N2O.C4H4O4/c1-14-2-3-17(12-19(14)21)15-4-6-18(7-5-15)23-20-13-22-10-8-16(20)9-11-22;5-3(6)1-2-4(7)8/h2-7,12,16,20H,8-11,13,21H2,1H3;1-2H,(H,5,6)(H,7,8)/t20-;/m0./s1
InChIKeyBDFJYSQYKGEDKZ-BDQAORGHSA-N
MW424.50 g/mol
LogP3.43
Rot. Bonds5

About 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid

5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid (PubChem CID 69431498) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid.

Molecular Properties

Compound Name5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
PubChem CID69431498
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
SMILESCc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1N.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H24N2O.C4H4O4/c1-14-2-3-17(12-19(14)21)15-4-6-18(7-5-15)23-20-13-22-10-8-16(20)9-11-22;5-3(6)1-2-4(7)8/h2-7,12,16,20H,8-11,13,21H2,1H3;1-2H,(H,5,6)(H,7,8)/t20-;/m0./s1
InChIKeyBDFJYSQYKGEDKZ-BDQAORGHSA-N
XLogP3.43
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid?
The IUPAC name of 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid (CID 69431498) is 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid.
What is the SMILES notation for 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid?
The canonical SMILES for 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid is Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1N.O=C(O)C=CC(=O)O.
What is the InChIKey of 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid?
The InChIKey is BDFJYSQYKGEDKZ-BDQAORGHSA-N. The full InChI is InChI=1S/C20H24N2O.C4H4O4/c1-14-2-3-17(12-19(14)21)15-4-6-18(7-5-15)23-20-13-22-10-8-16(20)9-11-22;5-3(6)1-2-4(7)8/h2-7,12,16,20H,8-11,13,21H2,1H3;1-2H,(H,5,6)(H,7,8)/t20-;/m0./s1.
What are the key properties of 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid?
5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid has a molecular weight of 424.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid is sourced from PubChem (CID 69431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).