3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane

C26H47NO4 — CID 171789103

IUPAC3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
SMILESCC.CC.CC.CCc1c(OC)cc(N(C)C)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C20H29NO4.3C2H6/c1-7-17-18(11-16(21(4)5)12-20(17)25-6)19(24)10-15(14(3)23)9-8-13(2)22;3*1-2/h11-12,15H,7-10H2,1-6H3;3*1-2H3
InChIKeyLBEHBIUBVPTXFT-UHFFFAOYSA-N
MW437.67 g/mol
LogP6.55
Rot. Bonds10

About 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane

3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane (PubChem CID 171789103) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane.

Molecular Properties

Compound Name3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
PubChem CID171789103
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Name3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
SMILESCC.CC.CC.CCc1c(OC)cc(N(C)C)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C20H29NO4.3C2H6/c1-7-17-18(11-16(21(4)5)12-20(17)25-6)19(24)10-15(14(3)23)9-8-13(2)22;3*1-2/h11-12,15H,7-10H2,1-6H3;3*1-2H3
InChIKeyLBEHBIUBVPTXFT-UHFFFAOYSA-N
XLogP6.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;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 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane?
The IUPAC name of 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane (CID 171789103) is 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane.
What is the SMILES notation for 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane?
The canonical SMILES for 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane is CC.CC.CC.CCc1c(OC)cc(N(C)C)cc1C(=O)CC(CCC(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane?
The InChIKey is LBEHBIUBVPTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.3C2H6/c1-7-17-18(11-16(21(4)5)12-20(17)25-6)19(24)10-15(14(3)23)9-8-13(2)22;3*1-2/h11-12,15H,7-10H2,1-6H3;3*1-2H3.
What are the key properties of 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane?
3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane has a molecular weight of 437.67 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane is sourced from PubChem (CID 171789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).