3-(3-imidazol-1-ylpropylamino)xanthen-9-one

C19H17N3O2 — CID 24794286

IUPAC3-(3-imidazol-1-ylpropylamino)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(NCCCn3ccnc3)ccc12
InChIInChI=1S/C19H17N3O2/c23-19-15-4-1-2-5-17(15)24-18-12-14(6-7-16(18)19)21-8-3-10-22-11-9-20-13-22/h1-2,4-7,9,11-13,21H,3,8,10H2
InChIKeyBIGHSKPZEDKQQU-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.64
Rot. Bonds5

About 3-(3-imidazol-1-ylpropylamino)xanthen-9-one

3-(3-imidazol-1-ylpropylamino)xanthen-9-one (PubChem CID 24794286) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropylamino)xanthen-9-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropylamino)xanthen-9-one
PubChem CID24794286
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-(3-imidazol-1-ylpropylamino)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(NCCCn3ccnc3)ccc12
InChIInChI=1S/C19H17N3O2/c23-19-15-4-1-2-5-17(15)24-18-12-14(6-7-16(18)19)21-8-3-10-22-11-9-20-13-22/h1-2,4-7,9,11-13,21H,3,8,10H2
InChIKeyBIGHSKPZEDKQQU-UHFFFAOYSA-N
XLogP3.64
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropylamino)xanthen-9-one?
The IUPAC name of 3-(3-imidazol-1-ylpropylamino)xanthen-9-one (CID 24794286) is 3-(3-imidazol-1-ylpropylamino)xanthen-9-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropylamino)xanthen-9-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropylamino)xanthen-9-one is O=c1c2ccccc2oc2cc(NCCCn3ccnc3)ccc12.
What is the InChIKey of 3-(3-imidazol-1-ylpropylamino)xanthen-9-one?
The InChIKey is BIGHSKPZEDKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-19-15-4-1-2-5-17(15)24-18-12-14(6-7-16(18)19)21-8-3-10-22-11-9-20-13-22/h1-2,4-7,9,11-13,21H,3,8,10H2.
What are the key properties of 3-(3-imidazol-1-ylpropylamino)xanthen-9-one?
3-(3-imidazol-1-ylpropylamino)xanthen-9-one has a molecular weight of 319.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropylamino)xanthen-9-one is sourced from PubChem (CID 24794286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).