2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one

C22H25NO3 — CID 56947004

IUPAC2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one
SMILESC=CCc1c(OCCCNC(C)C)ccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C22H25NO3/c1-4-8-16-18(25-14-7-13-23-15(2)3)11-12-20-21(16)22(24)17-9-5-6-10-19(17)26-20/h4-6,9-12,15,23H,1,7-8,13-14H2,2-3H3
InChIKeyNZEPLPVSYIYMMM-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.44
Rot. Bonds8

About 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one

2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one (PubChem CID 56947004) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one.

Molecular Properties

Compound Name2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one
PubChem CID56947004
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one
SMILESC=CCc1c(OCCCNC(C)C)ccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C22H25NO3/c1-4-8-16-18(25-14-7-13-23-15(2)3)11-12-20-21(16)22(24)17-9-5-6-10-19(17)26-20/h4-6,9-12,15,23H,1,7-8,13-14H2,2-3H3
InChIKeyNZEPLPVSYIYMMM-UHFFFAOYSA-N
XLogP4.44
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one?
The IUPAC name of 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one (CID 56947004) is 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one.
What is the SMILES notation for 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one?
The canonical SMILES for 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one is C=CCc1c(OCCCNC(C)C)ccc2oc3ccccc3c(=O)c12.
What is the InChIKey of 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one?
The InChIKey is NZEPLPVSYIYMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-8-16-18(25-14-7-13-23-15(2)3)11-12-20-21(16)22(24)17-9-5-6-10-19(17)26-20/h4-6,9-12,15,23H,1,7-8,13-14H2,2-3H3.
What are the key properties of 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one?
2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one has a molecular weight of 351.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one is sourced from PubChem (CID 56947004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).