4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C23H30N2O3 — CID 74419476

IUPAC4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)C1C2OCC(O2)C(NCc2ccc(-c3ccccc3)cc2)C1O
InChIInChI=1S/C23H30N2O3/c1-3-25(4-2)21-22(26)20(19-15-27-23(21)28-19)24-14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19-24,26H,3-4,14-15H2,1-2H3
InChIKeyQKAFKKVUHTUHPF-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.64
Rot. Bonds7

About 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74419476) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74419476
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)C1C2OCC(O2)C(NCc2ccc(-c3ccccc3)cc2)C1O
InChIInChI=1S/C23H30N2O3/c1-3-25(4-2)21-22(26)20(19-15-27-23(21)28-19)24-14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19-24,26H,3-4,14-15H2,1-2H3
InChIKeyQKAFKKVUHTUHPF-UHFFFAOYSA-N
XLogP2.64
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74419476) is 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is CCN(CC)C1C2OCC(O2)C(NCc2ccc(-c3ccccc3)cc2)C1O.
What is the InChIKey of 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is QKAFKKVUHTUHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-25(4-2)21-22(26)20(19-15-27-23(21)28-19)24-14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19-24,26H,3-4,14-15H2,1-2H3.
What are the key properties of 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 382.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74419476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).