N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide

C26H32N4O7 — CID 135859511

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1ccc(CCN(C)C(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc1OC
InChIInChI=1S/C26H32N4O7/c1-30(12-11-16-7-9-19(33-2)20(13-16)34-3)23(31)10-8-18-26(32)27-25(29-28-18)17-14-21(35-4)24(37-6)22(15-17)36-5/h7,9,13-15H,8,10-12H2,1-6H3,(H,27,29,32)
InChIKeySYPBIPJRHMDQPJ-UHFFFAOYSA-N
MW512.56 g/mol
LogP2.51
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135859511) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135859511
Molecular FormulaC26H32N4O7
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1ccc(CCN(C)C(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc1OC
InChIInChI=1S/C26H32N4O7/c1-30(12-11-16-7-9-19(33-2)20(13-16)34-3)23(31)10-8-18-26(32)27-25(29-28-18)17-14-21(35-4)24(37-6)22(15-17)36-5/h7,9,13-15H,8,10-12H2,1-6H3,(H,27,29,32)
InChIKeySYPBIPJRHMDQPJ-UHFFFAOYSA-N
XLogP2.51
TPSA125.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-ethyl-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859525
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868278
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-benzyl-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868676
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871654
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872140
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 8001354
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (CID 135859511) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is COc1ccc(CCN(C)C(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is SYPBIPJRHMDQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-30(12-11-16-7-9-19(33-2)20(13-16)34-3)23(31)10-8-18-26(32)27-25(29-28-18)17-14-21(35-4)24(37-6)22(15-17)36-5/h7,9,13-15H,8,10-12H2,1-6H3,(H,27,29,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 512.56 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135859511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).