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

C33H40N2O2 — CID 46228722

IUPAC(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one
SMILESCCN(CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIInChI=1S/C33H40N2O2/c1-4-35(5-2)19-9-10-20-37-31-17-18-32-29(23-31)22-30(33(32)36)21-26-13-15-28(16-14-26)25-34(3)24-27-11-7-6-8-12-27/h6-8,11-18,21,23H,4-5,9-10,19-20,22,24-25H2,1-3H3/b30-21+
InChIKeyONIWMBSARCTFME-MWAVMZGNSA-N
MW496.70 g/mol
LogP6.64
Rot. Bonds13

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

(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one (PubChem CID 46228722) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one
PubChem CID46228722
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one
SMILESCCN(CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIInChI=1S/C33H40N2O2/c1-4-35(5-2)19-9-10-20-37-31-17-18-32-29(23-31)22-30(33(32)36)21-26-13-15-28(16-14-26)25-34(3)24-27-11-7-6-8-12-27/h6-8,11-18,21,23H,4-5,9-10,19-20,22,24-25H2,1-3H3/b30-21+
InChIKeyONIWMBSARCTFME-MWAVMZGNSA-N
XLogP6.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.64
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-[4-(diethylamino)butoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one (CID 46228722) is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one is CCN(CC)CCCCOc1ccc2c(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-[4-(diethylamino)butoxy]-3H-inden-1-one?
The InChIKey is ONIWMBSARCTFME-MWAVMZGNSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-4-35(5-2)19-9-10-20-37-31-17-18-32-29(23-31)22-30(33(32)36)21-26-13-15-28(16-14-26)25-34(3)24-27-11-7-6-8-12-27/h6-8,11-18,21,23H,4-5,9-10,19-20,22,24-25H2,1-3H3/b30-21+.
What are the key properties of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one?
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[4-(diethylamino)butoxy]-3H-inden-1-one has a molecular weight of 496.70 g/mol, XLogP of 6.64, 13 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-[4-(diethylamino)butoxy]-3H-inden-1-one is sourced from PubChem (CID 46228722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).