1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one

C27H31N3O — CID 58535076

IUPAC1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one
SMILESCCC(=O)CNc1ccccc1NC1CCN([C@@H]2Cc3cccc4cccc2c34)CC1
InChIInChI=1S/C27H31N3O/c1-2-22(31)18-28-24-11-3-4-12-25(24)29-21-13-15-30(16-14-21)26-17-20-9-5-7-19-8-6-10-23(26)27(19)20/h3-12,21,26,28-29H,2,13-18H2,1H3/t26-/m1/s1
InChIKeyBRODCWAXMXOADG-AREMUKBSSA-N
MW413.57 g/mol
LogP5.40
Rot. Bonds7

About 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one

1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one (PubChem CID 58535076) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one.

Molecular Properties

Compound Name1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one
PubChem CID58535076
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one
SMILESCCC(=O)CNc1ccccc1NC1CCN([C@@H]2Cc3cccc4cccc2c34)CC1
InChIInChI=1S/C27H31N3O/c1-2-22(31)18-28-24-11-3-4-12-25(24)29-21-13-15-30(16-14-21)26-17-20-9-5-7-19-8-6-10-23(26)27(19)20/h3-12,21,26,28-29H,2,13-18H2,1H3/t26-/m1/s1
InChIKeyBRODCWAXMXOADG-AREMUKBSSA-N
XLogP5.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one?
The IUPAC name of 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one (CID 58535076) is 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one.
What is the SMILES notation for 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one?
The canonical SMILES for 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one is CCC(=O)CNc1ccccc1NC1CCN([C@@H]2Cc3cccc4cccc2c34)CC1.
What is the InChIKey of 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one?
The InChIKey is BRODCWAXMXOADG-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31N3O/c1-2-22(31)18-28-24-11-3-4-12-25(24)29-21-13-15-30(16-14-21)26-17-20-9-5-7-19-8-6-10-23(26)27(19)20/h3-12,21,26,28-29H,2,13-18H2,1H3/t26-/m1/s1.
What are the key properties of 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one?
1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one has a molecular weight of 413.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]amino]anilino]butan-2-one is sourced from PubChem (CID 58535076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).