1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane

C17H29NO — CID 145022205

IUPAC1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane
SMILESCC.CCC(=O)CCN(C)CCC1=CC=CCC=C1
InChIInChI=1S/C15H23NO.C2H6/c1-3-15(17)11-13-16(2)12-10-14-8-6-4-5-7-9-14;1-2/h4,6-9H,3,5,10-13H2,1-2H3;1-2H3
InChIKeyZLVRMTUHQQEPGI-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.15
Rot. Bonds7

About 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane

1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane (PubChem CID 145022205) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane.

Molecular Properties

Compound Name1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane
PubChem CID145022205
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane
SMILESCC.CCC(=O)CCN(C)CCC1=CC=CCC=C1
InChIInChI=1S/C15H23NO.C2H6/c1-3-15(17)11-13-16(2)12-10-14-8-6-4-5-7-9-14;1-2/h4,6-9H,3,5,10-13H2,1-2H3;1-2H3
InChIKeyZLVRMTUHQQEPGI-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-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-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane?
The IUPAC name of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane (CID 145022205) is 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane.
What is the SMILES notation for 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane?
The canonical SMILES for 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane is CC.CCC(=O)CCN(C)CCC1=CC=CCC=C1.
What is the InChIKey of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane?
The InChIKey is ZLVRMTUHQQEPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C2H6/c1-3-15(17)11-13-16(2)12-10-14-8-6-4-5-7-9-14;1-2/h4,6-9H,3,5,10-13H2,1-2H3;1-2H3.
What are the key properties of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane?
1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane has a molecular weight of 263.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane is sourced from PubChem (CID 145022205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).