1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea

C19H22N4O5 — CID 135531616

IUPAC1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O
InChIInChI=1S/C19H22N4O5/c1-3-27-17-9-13(5-7-15(17)24)11-20-22-19(26)23-21-12-14-6-8-16(25)18(10-14)28-4-2/h5-12,24-25H,3-4H2,1-2H3,(H2,22,23,26)/b20-11+,21-12+
InChIKeyRPHOHFJYJKFTJR-HGEIODPWSA-N
MW386.41 g/mol
LogP2.56
Rot. Bonds8

About 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea

1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135531616) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
PubChem CID135531616
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O
InChIInChI=1S/C19H22N4O5/c1-3-27-17-9-13(5-7-15(17)24)11-20-22-19(26)23-21-12-14-6-8-16(25)18(10-14)28-4-2/h5-12,24-25H,3-4H2,1-2H3,(H2,22,23,26)/b20-11+,21-12+
InChIKeyRPHOHFJYJKFTJR-HGEIODPWSA-N
XLogP2.56
TPSA124.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea (CID 135531616) is 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea is CCOc1cc(/C=N/NC(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O.
What is the InChIKey of 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is RPHOHFJYJKFTJR-HGEIODPWSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-3-27-17-9-13(5-7-15(17)24)11-20-22-19(26)23-21-12-14-6-8-16(25)18(10-14)28-4-2/h5-12,24-25H,3-4H2,1-2H3,(H2,22,23,26)/b20-11+,21-12+.
What are the key properties of 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 386.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135531616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).