N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide

C20H19N3O2 — CID 663663

IUPACN-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide
SMILESO=C(NCCCn1ccnc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H19N3O2/c24-20(22-10-5-12-23-13-11-21-14-23)19-15-6-1-3-8-17(15)25-18-9-4-2-7-16(18)19/h1-4,6-9,11,13-14,19H,5,10,12H2,(H,22,24)
InChIKeyKEGWYKPYTKOKPT-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.33
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide

N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide (PubChem CID 663663) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide
PubChem CID663663
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide
SMILESO=C(NCCCn1ccnc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H19N3O2/c24-20(22-10-5-12-23-13-11-21-14-23)19-15-6-1-3-8-17(15)25-18-9-4-2-7-16(18)19/h1-4,6-9,11,13-14,19H,5,10,12H2,(H,22,24)
InChIKeyKEGWYKPYTKOKPT-UHFFFAOYSA-N
XLogP3.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide (CID 663663) is N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide is O=C(NCCCn1ccnc1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide?
The InChIKey is KEGWYKPYTKOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-20(22-10-5-12-23-13-11-21-14-23)19-15-6-1-3-8-17(15)25-18-9-4-2-7-16(18)19/h1-4,6-9,11,13-14,19H,5,10,12H2,(H,22,24).
What are the key properties of N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide?
N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 663663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).