9-hexyl-N-propylxanthene-9-carboxamide

C23H29NO2 — CID 18409413

IUPAC9-hexyl-N-propylxanthene-9-carboxamide
SMILESCCCCCCC1(C(=O)NCCC)c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H29NO2/c1-3-5-6-11-16-23(22(25)24-17-4-2)18-12-7-9-14-20(18)26-21-15-10-8-13-19(21)23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,24,25)
InChIKeyVCBAZRCNHFADKJ-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.57
Rot. Bonds8

About 9-hexyl-N-propylxanthene-9-carboxamide

9-hexyl-N-propylxanthene-9-carboxamide (PubChem CID 18409413) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 9-hexyl-N-propylxanthene-9-carboxamide.

Molecular Properties

Compound Name9-hexyl-N-propylxanthene-9-carboxamide
PubChem CID18409413
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name9-hexyl-N-propylxanthene-9-carboxamide
SMILESCCCCCCC1(C(=O)NCCC)c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H29NO2/c1-3-5-6-11-16-23(22(25)24-17-4-2)18-12-7-9-14-20(18)26-21-15-10-8-13-19(21)23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,24,25)
InChIKeyVCBAZRCNHFADKJ-UHFFFAOYSA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 9-hexyl-N-propylxanthene-9-carboxamide?
The IUPAC name of 9-hexyl-N-propylxanthene-9-carboxamide (CID 18409413) is 9-hexyl-N-propylxanthene-9-carboxamide.
What is the SMILES notation for 9-hexyl-N-propylxanthene-9-carboxamide?
The canonical SMILES for 9-hexyl-N-propylxanthene-9-carboxamide is CCCCCCC1(C(=O)NCCC)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-hexyl-N-propylxanthene-9-carboxamide?
The InChIKey is VCBAZRCNHFADKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-5-6-11-16-23(22(25)24-17-4-2)18-12-7-9-14-20(18)26-21-15-10-8-13-19(21)23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,24,25).
What are the key properties of 9-hexyl-N-propylxanthene-9-carboxamide?
9-hexyl-N-propylxanthene-9-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-N-propylxanthene-9-carboxamide is sourced from PubChem (CID 18409413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).