N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide

C15H18N6O5 — CID 5347041

IUPACN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1OC
InChIInChI=1S/C15H18N6O5/c1-25-10-5-3-4-9(12(10)26-2)8-17-19-11(22)6-7-16-13-14(23)18-15(24)21-20-13/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+
InChIKeyWGPOETKLCFUIIT-CAOOACKPSA-N
MW362.35 g/mol
LogP-0.57
Rot. Bonds8

About N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide

N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 5347041) has the molecular formula C15H18N6O5 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID5347041
Molecular FormulaC15H18N6O5
Molecular Weight362.35 g/mol
Exact Mass362.13
IUPAC NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1OC
InChIInChI=1S/C15H18N6O5/c1-25-10-5-3-4-9(12(10)26-2)8-17-19-11(22)6-7-16-13-14(23)18-15(24)21-20-13/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+
InChIKeyWGPOETKLCFUIIT-CAOOACKPSA-N
XLogP-0.57
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-(2,4-dimethoxybenzylidene)-3-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)propanehydrazide
CID 5347039
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863895
6-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2378207
N'-{(1Z)-[3-(benzyloxy)phenyl]methylene}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5449893
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6862655
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]acetohydrazide
CID 135412039
2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide (non-preferred name)
CID 135412059
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 6864469
N-[(1E)-2-(2,3-dimethoxyphenyl)-1-azavinyl]-N'-(2-methoxyethyl)ethane-1,2-diam ide
CID 9591545
2-Oxo-n-propyl-2-(veratrylidenehydrazino)acetamide
CID 9601453
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 6862657
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]acetohydrazide
CID 135412041

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 5347041) is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is COc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1OC.
What is the InChIKey of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is WGPOETKLCFUIIT-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18N6O5/c1-25-10-5-3-4-9(12(10)26-2)8-17-19-11(22)6-7-16-13-14(23)18-15(24)21-20-13/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+.
What are the key properties of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 362.35 g/mol, XLogP of -0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 5347041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).