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

C20H31NO4 — CID 171788445

IUPAC3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cc(N)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C18H25NO4.C2H6/c1-5-15-16(9-14(19)10-18(15)23-4)17(22)8-13(12(3)21)7-6-11(2)20;1-2/h9-10,13H,5-8,19H2,1-4H3;1-2H3
InChIKeyNMPFSDZQXSVDCS-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.01
Rot. Bonds9

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

3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane (PubChem CID 171788445) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane.

Molecular Properties

Compound Name3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
PubChem CID171788445
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cc(N)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C18H25NO4.C2H6/c1-5-15-16(9-14(19)10-18(15)23-4)17(22)8-13(12(3)21)7-6-11(2)20;1-2/h9-10,13H,5-8,19H2,1-4H3;1-2H3
InChIKeyNMPFSDZQXSVDCS-UHFFFAOYSA-N
XLogP4.01
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-acetyl-1-(5-amino-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-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
The IUPAC name of 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane (CID 171788445) is 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane.
What is the SMILES notation for 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
The canonical SMILES for 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane is CC.CCc1c(OC)cc(N)cc1C(=O)CC(CCC(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
The InChIKey is NMPFSDZQXSVDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.C2H6/c1-5-15-16(9-14(19)10-18(15)23-4)17(22)8-13(12(3)21)7-6-11(2)20;1-2/h9-10,13H,5-8,19H2,1-4H3;1-2H3.
What are the key properties of 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane has a molecular weight of 349.47 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane is sourced from PubChem (CID 171788445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).