ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide

C26H31N3O5 — CID 159508870

IUPACethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(C(=O)NCCO)cc1
InChIInChI=1S/C16H18N2O3.C10H13NO2/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-8-2-4-9(5-3-8)10(13)11-6-7-12/h4-9H,3,10-11H2,1-2H3;2-5,12H,6-7H2,1H3,(H,11,13)
InChIKeyMAIQUHRXDIDGMI-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.42
Rot. Bonds8

About ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide

ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 159508870) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Nameethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID159508870
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(C(=O)NCCO)cc1
InChIInChI=1S/C16H18N2O3.C10H13NO2/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-8-2-4-9(5-3-8)10(13)11-6-7-12/h4-9H,3,10-11H2,1-2H3;2-5,12H,6-7H2,1H3,(H,11,13)
InChIKeyMAIQUHRXDIDGMI-UHFFFAOYSA-N
XLogP2.42
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 161446366
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 160922728
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one
CID 160924036
tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 161247338
6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 158181552
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160902443
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
ethyl N-[3-[[3-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406777
tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160864714
ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
N-(4-aminobutyl)-4-[1-[(3-aminophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 141221316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide (CID 159508870) is ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide is CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(C(=O)NCCO)cc1.
What is the InChIKey of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is MAIQUHRXDIDGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C10H13NO2/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-8-2-4-9(5-3-8)10(13)11-6-7-12/h4-9H,3,10-11H2,1-2H3;2-5,12H,6-7H2,1H3,(H,11,13).
What are the key properties of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide?
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 465.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 159508870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).