methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate

C18H20N2O4 — CID 140516944

IUPACmethyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C)ccn(NCc2ccc3c(c2)CCO3)c1=O
InChIInChI=1S/C18H20N2O4/c1-12-5-7-20(18(22)15(12)10-17(21)23-2)19-11-13-3-4-16-14(9-13)6-8-24-16/h3-5,7,9,19H,6,8,10-11H2,1-2H3
InChIKeyVFMZHJHTBVQZOI-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate

methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate (PubChem CID 140516944) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate
PubChem CID140516944
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C)ccn(NCc2ccc3c(c2)CCO3)c1=O
InChIInChI=1S/C18H20N2O4/c1-12-5-7-20(18(22)15(12)10-17(21)23-2)19-11-13-3-4-16-14(9-13)6-8-24-16/h3-5,7,9,19H,6,8,10-11H2,1-2H3
InChIKeyVFMZHJHTBVQZOI-UHFFFAOYSA-N
XLogP1.55
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxybenzamide
CID 110787049
5-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)furan-2-carboxamide
CID 110795017
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 110787098
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclopropane-1-carboxamide
CID 99833738
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(6-methoxy-3-pyridinyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172664352
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate (CID 140516944) is methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate is COC(=O)Cc1c(C)ccn(NCc2ccc3c(c2)CCO3)c1=O.
What is the InChIKey of methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate?
The InChIKey is VFMZHJHTBVQZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-5-7-20(18(22)15(12)10-17(21)23-2)19-11-13-3-4-16-14(9-13)6-8-24-16/h3-5,7,9,19H,6,8,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate?
methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate has a molecular weight of 328.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methyl-2-oxo-3-pyridinyl]acetate is sourced from PubChem (CID 140516944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).