2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one

C30H40N2O — CID 54486920

IUPAC2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1ccc(C=C2CCCC(=Cc3ccc(N(CC)CC)cc3C)C2=O)c(C)c1
InChIInChI=1S/C30H40N2O/c1-7-31(8-2)28-16-14-24(22(5)18-28)20-26-12-11-13-27(30(26)33)21-25-15-17-29(19-23(25)6)32(9-3)10-4/h14-21H,7-13H2,1-6H3
InChIKeyXSYVZCYYZIFFLF-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.22
Rot. Bonds8

About 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one

2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one (PubChem CID 54486920) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one
PubChem CID54486920
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1ccc(C=C2CCCC(=Cc3ccc(N(CC)CC)cc3C)C2=O)c(C)c1
InChIInChI=1S/C30H40N2O/c1-7-31(8-2)28-16-14-24(22(5)18-28)20-26-12-11-13-27(30(26)33)21-25-15-17-29(19-23(25)6)32(9-3)10-4/h14-21H,7-13H2,1-6H3
InChIKeyXSYVZCYYZIFFLF-UHFFFAOYSA-N
XLogP7.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one (CID 54486920) is 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one is CCN(CC)c1ccc(C=C2CCCC(=Cc3ccc(N(CC)CC)cc3C)C2=O)c(C)c1.
What is the InChIKey of 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one?
The InChIKey is XSYVZCYYZIFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c1-7-31(8-2)28-16-14-24(22(5)18-28)20-26-12-11-13-27(30(26)33)21-25-15-17-29(19-23(25)6)32(9-3)10-4/h14-21H,7-13H2,1-6H3.
What are the key properties of 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one?
2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one has a molecular weight of 444.66 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 54486920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).