[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea

C11H15N3O4 — CID 6898668

IUPAC[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(OC)c1OC
InChIInChI=1S/C11H15N3O4/c1-16-8-4-7(6-13-14-11(12)15)5-9(17-2)10(8)18-3/h4-6H,1-3H3,(H3,12,14,15)/b13-6+
InChIKeyGBKQSFGIFPFHEB-AWNIVKPZSA-N
MW253.26 g/mol
LogP0.71
Rot. Bonds5

About [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea

[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea (PubChem CID 6898668) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
PubChem CID6898668
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(OC)c1OC
InChIInChI=1S/C11H15N3O4/c1-16-8-4-7(6-13-14-11(12)15)5-9(17-2)10(8)18-3/h4-6H,1-3H3,(H3,12,14,15)/b13-6+
InChIKeyGBKQSFGIFPFHEB-AWNIVKPZSA-N
XLogP0.71
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]urea
CID 9795610
3,4,5-Trimethoxybenzaldehyde oxime
CID 6875502
N'-[(E)-(2,3,4-trimethoxyphenyl)methylidene]cyclopropanecarbohydrazide
CID 5340371
(E)-2-(1-(3,4-dimethoxyphenyl)propylidene)hydrazinecarboxamide
CID 9634169
N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135433201
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
3,4-Dimethoxybenzaldehyde semicarbazone
CID 6907483
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 775110
[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 5411492
4-Hydroxy-3,5-dimethoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 135412207

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea (CID 6898668) is [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(N)=O)cc(OC)c1OC.
What is the InChIKey of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The InChIKey is GBKQSFGIFPFHEB-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-16-8-4-7(6-13-14-11(12)15)5-9(17-2)10(8)18-3/h4-6H,1-3H3,(H3,12,14,15)/b13-6+.
What are the key properties of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea has a molecular weight of 253.26 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 6898668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).