1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C35H34N2O3 — CID 139719210

IUPAC1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC1CCCC1(Nc1ccc(C)cc1C)Nc1cccc2c1C1(OC(=O)c3ccccc31)c1ccccc1O2
InChIInChI=1S/C35H34N2O3/c1-4-24-11-10-20-34(24,36-28-19-18-22(2)21-23(28)3)37-29-15-9-17-31-32(29)35(27-14-7-8-16-30(27)39-31)26-13-6-5-12-25(26)33(38)40-35/h5-9,12-19,21,24,36-37H,4,10-11,20H2,1-3H3
InChIKeyJDHRAKLAXDPSMC-UHFFFAOYSA-N
MW530.67 g/mol
LogP8.30
Rot. Bonds5

About 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139719210) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139719210
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC1CCCC1(Nc1ccc(C)cc1C)Nc1cccc2c1C1(OC(=O)c3ccccc31)c1ccccc1O2
InChIInChI=1S/C35H34N2O3/c1-4-24-11-10-20-34(24,36-28-19-18-22(2)21-23(28)3)37-29-15-9-17-31-32(29)35(27-14-7-8-16-30(27)39-31)26-13-6-5-12-25(26)33(38)40-35/h5-9,12-19,21,24,36-37H,4,10-11,20H2,1-3H3
InChIKeyJDHRAKLAXDPSMC-UHFFFAOYSA-N
XLogP8.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761199
7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139649325
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139660828
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
1'-(2-ethyl-4-methylanilino)-5'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727144
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727163

Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139719210) is 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCC1CCCC1(Nc1ccc(C)cc1C)Nc1cccc2c1C1(OC(=O)c3ccccc31)c1ccccc1O2.
What is the InChIKey of 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JDHRAKLAXDPSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-4-24-11-10-20-34(24,36-28-19-18-22(2)21-23(28)3)37-29-15-9-17-31-32(29)35(27-14-7-8-16-30(27)39-31)26-13-6-5-12-25(26)33(38)40-35/h5-9,12-19,21,24,36-37H,4,10-11,20H2,1-3H3.
What are the key properties of 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 530.67 g/mol, XLogP of 8.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139719210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).