1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane

C19H34N2O — CID 142247465

IUPAC1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane
SMILESCC.CCCNCCC(C)C(=O)C1=CCC=C(N(C)C)C=C1
InChIInChI=1S/C17H28N2O.C2H6/c1-5-12-18-13-11-14(2)17(20)15-7-6-8-16(10-9-15)19(3)4;1-2/h7-10,14,18H,5-6,11-13H2,1-4H3;1-2H3
InChIKeyZXOLWZWWNFOJOI-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.94
Rot. Bonds8

About 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane

1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane (PubChem CID 142247465) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane.

Molecular Properties

Compound Name1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane
PubChem CID142247465
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane
SMILESCC.CCCNCCC(C)C(=O)C1=CCC=C(N(C)C)C=C1
InChIInChI=1S/C17H28N2O.C2H6/c1-5-12-18-13-11-14(2)17(20)15-7-6-8-16(10-9-15)19(3)4;1-2/h7-10,14,18H,5-6,11-13H2,1-4H3;1-2H3
InChIKeyZXOLWZWWNFOJOI-UHFFFAOYSA-N
XLogP3.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane?
The IUPAC name of 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane (CID 142247465) is 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane.
What is the SMILES notation for 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane?
The canonical SMILES for 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane is CC.CCCNCCC(C)C(=O)C1=CCC=C(N(C)C)C=C1.
What is the InChIKey of 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane?
The InChIKey is ZXOLWZWWNFOJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.C2H6/c1-5-12-18-13-11-14(2)17(20)15-7-6-8-16(10-9-15)19(3)4;1-2/h7-10,14,18H,5-6,11-13H2,1-4H3;1-2H3.
What are the key properties of 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane?
1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane has a molecular weight of 306.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)cyclohepta-1,4,6-trien-1-yl]-2-methyl-4-(propylamino)butan-1-one;ethane is sourced from PubChem (CID 142247465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).