2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

C32H30N2O3 — CID 140524716

IUPAC2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)CN(C)C(Nc1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccccc1O2
InChIInChI=1S/C32H30N2O3/c1-21(2)20-34(3)30(33-23-11-5-4-6-12-23)22-17-18-29-27(19-22)32(26-15-9-10-16-28(26)36-29)25-14-8-7-13-24(25)31(35)37-32/h4-19,21,30,33H,20H2,1-3H3
InChIKeyNDWHCPNAWFIORU-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.95
Rot. Bonds6

About 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140524716) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID140524716
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)CN(C)C(Nc1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccccc1O2
InChIInChI=1S/C32H30N2O3/c1-21(2)20-34(3)30(33-23-11-5-4-6-12-23)22-17-18-29-27(19-22)32(26-15-9-10-16-28(26)36-29)25-14-8-7-13-24(25)31(35)37-32/h4-19,21,30,33H,20H2,1-3H3
InChIKeyNDWHCPNAWFIORU-UHFFFAOYSA-N
XLogP6.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704961
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139806322
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727143
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807

Frequently Asked Questions

What is the IUPAC name of 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140524716) is 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)CN(C)C(Nc1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccccc1O2.
What is the InChIKey of 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is NDWHCPNAWFIORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-21(2)20-34(3)30(33-23-11-5-4-6-12-23)22-17-18-29-27(19-22)32(26-15-9-10-16-28(26)36-29)25-14-8-7-13-24(25)31(35)37-32/h4-19,21,30,33H,20H2,1-3H3.
What are the key properties of 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 490.60 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[anilino-[methyl(2-methylpropyl)amino]methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140524716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).