N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide

C24H31FN2O3 — CID 16673661

IUPACN-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide
SMILESCc1oc2c(c1CC(=O)N(CCN(C)C)Cc1ccc(F)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31FN2O3/c1-16-19(23-20(28)13-24(2,3)14-21(23)30-16)12-22(29)27(11-10-26(4)5)15-17-6-8-18(25)9-7-17/h6-9H,10-15H2,1-5H3
InChIKeyVDZWMLMGVQWQIW-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide

N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide (PubChem CID 16673661) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide
PubChem CID16673661
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide
SMILESCc1oc2c(c1CC(=O)N(CCN(C)C)Cc1ccc(F)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31FN2O3/c1-16-19(23-20(28)13-24(2,3)14-21(23)30-16)12-22(29)27(11-10-26(4)5)15-17-6-8-18(25)9-7-17/h6-9H,10-15H2,1-5H3
InChIKeyVDZWMLMGVQWQIW-UHFFFAOYSA-N
XLogP4.02
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide (CID 16673661) is N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide is Cc1oc2c(c1CC(=O)N(CCN(C)C)Cc1ccc(F)cc1)C(=O)CC(C)(C)C2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide?
The InChIKey is VDZWMLMGVQWQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-16-19(23-20(28)13-24(2,3)14-21(23)30-16)12-22(29)27(11-10-26(4)5)15-17-6-8-18(25)9-7-17/h6-9H,10-15H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide?
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide has a molecular weight of 414.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 16673661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).