3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione

C23H25NO4 — CID 56672183

IUPAC3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)cc(OCCCNC3CCCCC3)cc21
InChIInChI=1S/C23H25NO4/c25-20-14-16(28-12-6-11-24-15-7-2-1-3-8-15)13-19-21(20)23(27)18-10-5-4-9-17(18)22(19)26/h4-5,9-10,13-15,24-25H,1-3,6-8,11-12H2
InChIKeyZQWQEPFHHTWCPT-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.86
Rot. Bonds6

About 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione

3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione (PubChem CID 56672183) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione
PubChem CID56672183
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)cc(OCCCNC3CCCCC3)cc21
InChIInChI=1S/C23H25NO4/c25-20-14-16(28-12-6-11-24-15-7-2-1-3-8-15)13-19-21(20)23(27)18-10-5-4-9-17(18)22(19)26/h4-5,9-10,13-15,24-25H,1-3,6-8,11-12H2
InChIKeyZQWQEPFHHTWCPT-UHFFFAOYSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione
CID 91110312
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
CID 163452997
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502
2-cyclooctyl-1,4-dihydroxyanthracene-9,10-dione
CID 142748984
N-[3-(3-fluorophenoxy)propyl]cyclopentanamine
CID 62571696
N-[3-(3-ethylphenoxy)propyl]cyclohexanamine
CID 62598986
N-[3-(2-propoxyphenoxy)propyl]cyclohexanamine
CID 62573100
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682
N-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]cyclopropanamine
CID 29015190
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]cycloheptanamine
CID 63516362

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione (CID 56672183) is 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)cc(OCCCNC3CCCCC3)cc21.
What is the InChIKey of 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione?
The InChIKey is ZQWQEPFHHTWCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c25-20-14-16(28-12-6-11-24-15-7-2-1-3-8-15)13-19-21(20)23(27)18-10-5-4-9-17(18)22(19)26/h4-5,9-10,13-15,24-25H,1-3,6-8,11-12H2.
What are the key properties of 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione?
3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione has a molecular weight of 379.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylamino)propoxy]-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 56672183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).