N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide

C18H20N2O4 — CID 679969

IUPACN-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide
SMILESC[C@@H](O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C
InChIInChI=1S/C18H20N2O4/c1-12(21)14-11-15(18(23)24-16(14)9-10-20(2)3)19-17(22)13-7-5-4-6-8-13/h4-12,21H,1-3H3,(H,19,22)/b10-9+/t12-/m1/s1
InChIKeyBDJWXOXLLAPZMF-BZYZDCJZSA-N
MW328.37 g/mol
LogP2.48
Rot. Bonds5

About N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide

N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide (PubChem CID 679969) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide.

Molecular Properties

Compound NameN-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide
PubChem CID679969
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide
SMILESC[C@@H](O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C
InChIInChI=1S/C18H20N2O4/c1-12(21)14-11-15(18(23)24-16(14)9-10-20(2)3)19-17(22)13-7-5-4-6-8-13/h4-12,21H,1-3H3,(H,19,22)/b10-9+/t12-/m1/s1
InChIKeyBDJWXOXLLAPZMF-BZYZDCJZSA-N
XLogP2.48
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzamido-6-methyl-2-oxopyran-3-yl)benzamide
CID 86259664
N-[5-acetyl-6-[(E)-2-anilinoethenyl]-2-oxopyran-3-yl]benzamide
CID 10809398
N-(2-propan-2-ylphenyl)benzamide
CID 723391
ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate
CID 10576791
methyl 5-benzamido-2-(2-methoxy-2-oxoethyl)-6-oxopyran-3-carboxylate
CID 15192186
N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide
CID 166438049
N-[2-(1-hydroxyethyl)phenyl]-4-phenoxybenzamide
CID 110885288
ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate
CID 10345620
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[2-(dimethylamino)-5-fluorophenyl]benzamide
CID 113092460

Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide?
The IUPAC name of N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide (CID 679969) is N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide.
What is the SMILES notation for N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide?
The canonical SMILES for N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide is C[C@@H](O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C.
What is the InChIKey of N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide?
The InChIKey is BDJWXOXLLAPZMF-BZYZDCJZSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12(21)14-11-15(18(23)24-16(14)9-10-20(2)3)19-17(22)13-7-5-4-6-8-13/h4-12,21H,1-3H3,(H,19,22)/b10-9+/t12-/m1/s1.
What are the key properties of N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide?
N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide has a molecular weight of 328.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide is sourced from PubChem (CID 679969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).