(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one

C32H38N2O2 — CID 46228721

IUPAC(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one
SMILESCCN(CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIInChI=1S/C32H38N2O2/c1-4-34(5-2)18-9-19-36-30-16-17-31-28(22-30)21-29(32(31)35)20-25-12-14-27(15-13-25)24-33(3)23-26-10-7-6-8-11-26/h6-8,10-17,20,22H,4-5,9,18-19,21,23-24H2,1-3H3/b29-20+
InChIKeyXWFKKILSJAOZHO-ZTKZIYFRSA-N
MW482.67 g/mol
LogP6.25
Rot. Bonds12

About (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one

(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one (PubChem CID 46228721) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one
PubChem CID46228721
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one
SMILESCCN(CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIInChI=1S/C32H38N2O2/c1-4-34(5-2)18-9-19-36-30-16-17-31-28(22-30)21-29(32(31)35)20-25-12-14-27(15-13-25)24-33(3)23-26-10-7-6-8-11-26/h6-8,10-17,20,22H,4-5,9,18-19,21,23-24H2,1-3H3/b29-20+
InChIKeyXWFKKILSJAOZHO-ZTKZIYFRSA-N
XLogP6.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one (CID 46228721) is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one is CCN(CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O.
What is the InChIKey of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one?
The InChIKey is XWFKKILSJAOZHO-ZTKZIYFRSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-4-34(5-2)18-9-19-36-30-16-17-31-28(22-30)21-29(32(31)35)20-25-12-14-27(15-13-25)24-33(3)23-26-10-7-6-8-11-26/h6-8,10-17,20,22H,4-5,9,18-19,21,23-24H2,1-3H3/b29-20+.
What are the key properties of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one?
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one has a molecular weight of 482.67 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[3-(diethylamino)propoxy]-3H-inden-1-one is sourced from PubChem (CID 46228721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).