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

C21H26N4O7 — CID 92856854

IUPAC1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N\NC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O7/c1-27-15-7-13(8-16(28-2)19(15)31-5)11-22-24-21(26)25-23-12-14-9-17(29-3)20(32-6)18(10-14)30-4/h7-12H,1-6H3,(H2,24,25,26)/b22-11-,23-12+
InChIKeyJSXHJCRNJNANRQ-NQRIEWMKSA-N
MW446.46 g/mol
LogP2.41
Rot. Bonds10

About 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea

1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea (PubChem CID 92856854) has the molecular formula C21H26N4O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
PubChem CID92856854
Molecular FormulaC21H26N4O7
Molecular Weight446.46 g/mol
Exact Mass446.18
IUPAC Name1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N\NC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O7/c1-27-15-7-13(8-16(28-2)19(15)31-5)11-22-24-21(26)25-23-12-14-9-17(29-3)20(32-6)18(10-14)30-4/h7-12H,1-6H3,(H2,24,25,26)/b22-11-,23-12+
InChIKeyJSXHJCRNJNANRQ-NQRIEWMKSA-N
XLogP2.41
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 19172582
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-(3,5-dimethylphenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6108260

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea (CID 92856854) is 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea is COc1cc(/C=N\NC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The InChIKey is JSXHJCRNJNANRQ-NQRIEWMKSA-N. The full InChI is InChI=1S/C21H26N4O7/c1-27-15-7-13(8-16(28-2)19(15)31-5)11-22-24-21(26)25-23-12-14-9-17(29-3)20(32-6)18(10-14)30-4/h7-12H,1-6H3,(H2,24,25,26)/b22-11-,23-12+.
What are the key properties of 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea has a molecular weight of 446.46 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 92856854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).