4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline

C26H34N2O — CID 54233339

IUPAC4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline
SMILESCOC(C1=CC(=Cc2ccc(N(C)C)cc2)CC(C)C1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N2O/c1-19-15-21(17-20-7-11-24(12-8-20)27(2)3)18-23(16-19)26(29-6)22-9-13-25(14-10-22)28(4)5/h7-14,17-19,26H,15-16H2,1-6H3
InChIKeyQKUVBXGDCSCOIU-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.95
Rot. Bonds6

About 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline

4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline (PubChem CID 54233339) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline
PubChem CID54233339
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline
SMILESCOC(C1=CC(=Cc2ccc(N(C)C)cc2)CC(C)C1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N2O/c1-19-15-21(17-20-7-11-24(12-8-20)27(2)3)18-23(16-19)26(29-6)22-9-13-25(14-10-22)28(4)5/h7-14,17-19,26H,15-16H2,1-6H3
InChIKeyQKUVBXGDCSCOIU-UHFFFAOYSA-N
XLogP5.95
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.95
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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline (CID 54233339) is 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline is COC(C1=CC(=Cc2ccc(N(C)C)cc2)CC(C)C1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline?
The InChIKey is QKUVBXGDCSCOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O/c1-19-15-21(17-20-7-11-24(12-8-20)27(2)3)18-23(16-19)26(29-6)22-9-13-25(14-10-22)28(4)5/h7-14,17-19,26H,15-16H2,1-6H3.
What are the key properties of 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline?
4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline has a molecular weight of 390.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(dimethylamino)phenyl]-methoxymethyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 54233339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).