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

C22H35NO4 — CID 171788495

IUPAC3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cc(N(C)C)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C20H29NO4.C2H6/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;1-2/h11-12,15H,7-10H2,1-6H3;1-2H3
InChIKeyGVYPRIQSJBEAMN-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.50
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 171788495) has the molecular formula C22H35NO4 and a molecular weight of 377.53 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 CID171788495
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cc(N(C)C)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C20H29NO4.C2H6/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;1-2/h11-12,15H,7-10H2,1-6H3;1-2H3
InChIKeyGVYPRIQSJBEAMN-UHFFFAOYSA-N
XLogP4.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
CID 171789103
3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
CID 171788445
3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
CID 171788418
3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane
CID 171788851
2-ethyl-4-(5-ethyl-2-methoxyphenyl)-4-oxobutanoic acid
CID 70453795
5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116940763
5-(5-ethyl-2-methoxyphenyl)heptan-2-one
CID 83942671
5-amino-5-(5-ethyl-2-methoxyphenyl)pentan-2-one
CID 116940702
4-(2,4,6-trimethoxy-N-methylanilino)butan-2-one
CID 115235550
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
5-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236595
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802

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 171788495) 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.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 GVYPRIQSJBEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.C2H6/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;1-2/h11-12,15H,7-10H2,1-6H3;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 377.53 g/mol, XLogP of 4.50, 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 171788495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).