7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one

C21H21N3O2 — CID 24747878

IUPAC7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one
SMILESCc1cc2oc3ccc(NCCCn4ccnc4)cc3c(=O)c2cc1C
InChIInChI=1S/C21H21N3O2/c1-14-10-17-20(11-15(14)2)26-19-5-4-16(12-18(19)21(17)25)23-6-3-8-24-9-7-22-13-24/h4-5,7,9-13,23H,3,6,8H2,1-2H3
InChIKeyXKPCVIBYVCCYDX-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.26
Rot. Bonds5

About 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one

7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one (PubChem CID 24747878) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one.

Molecular Properties

Compound Name7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one
PubChem CID24747878
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one
SMILESCc1cc2oc3ccc(NCCCn4ccnc4)cc3c(=O)c2cc1C
InChIInChI=1S/C21H21N3O2/c1-14-10-17-20(11-15(14)2)26-19-5-4-16(12-18(19)21(17)25)23-6-3-8-24-9-7-22-13-24/h4-5,7,9-13,23H,3,6,8H2,1-2H3
InChIKeyXKPCVIBYVCCYDX-UHFFFAOYSA-N
XLogP4.26
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.26
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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Related Compounds

1-N-(3-imidazol-1-ylpropyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378188
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82539232
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-5-amine
CID 54961387
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
N-(3-imidazol-1-ylpropyl)pyrimidin-5-amine
CID 82539235
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80753606
N-(3-imidazol-1-ylpropyl)-6-methylpyrimidin-4-amine
CID 61225498
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097

Frequently Asked Questions

What is the IUPAC name of 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one?
The IUPAC name of 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one (CID 24747878) is 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one.
What is the SMILES notation for 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one?
The canonical SMILES for 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one is Cc1cc2oc3ccc(NCCCn4ccnc4)cc3c(=O)c2cc1C.
What is the InChIKey of 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one?
The InChIKey is XKPCVIBYVCCYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-10-17-20(11-15(14)2)26-19-5-4-16(12-18(19)21(17)25)23-6-3-8-24-9-7-22-13-24/h4-5,7,9-13,23H,3,6,8H2,1-2H3.
What are the key properties of 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one?
7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one has a molecular weight of 347.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-imidazol-1-ylpropylamino)-2,3-dimethylxanthen-9-one is sourced from PubChem (CID 24747878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).