2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide

C20H21NO3 — CID 71550063

IUPAC2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
SMILESCCCNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12
InChIInChI=1S/C20H21NO3/c1-4-10-21-17(22)11-14-6-5-7-15-18(23)16-9-8-12(2)13(3)19(16)24-20(14)15/h5-9H,4,10-11H2,1-3H3,(H,21,22)
InChIKeyMPQDRHAXGAOATF-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.63
Rot. Bonds4

About 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide

2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide (PubChem CID 71550063) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
PubChem CID71550063
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
SMILESCCCNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12
InChIInChI=1S/C20H21NO3/c1-4-10-21-17(22)11-14-6-5-7-15-18(23)16-9-8-12(2)13(3)19(16)24-20(14)15/h5-9H,4,10-11H2,1-3H3,(H,21,22)
InChIKeyMPQDRHAXGAOATF-UHFFFAOYSA-N
XLogP3.63
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(benzenecarbonothioyl)-2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetohydrazide
CID 71550192
3,4-dimethyl-5-prop-2-enylxanthen-9-one
CID 59287844
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302633
5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
CID 156873174
2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 24953684
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230
[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
CID 141212497
2-(2-methylsulfanylphenyl)-N-propylacetamide
CID 110485576
N-propyl-2-pyren-1-ylacetamide
CID 139212800
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide?
The IUPAC name of 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide (CID 71550063) is 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide.
What is the SMILES notation for 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide?
The canonical SMILES for 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide is CCCNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12.
What is the InChIKey of 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide?
The InChIKey is MPQDRHAXGAOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-10-21-17(22)11-14-6-5-7-15-18(23)16-9-8-12(2)13(3)19(16)24-20(14)15/h5-9H,4,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide?
2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide has a molecular weight of 323.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide is sourced from PubChem (CID 71550063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).