[(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea

C19H20N4O5 — CID 5349888

IUPAC[(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea
SMILESC=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O
InChIInChI=1S/C19H20N4O5/c1-2-5-14-6-3-4-7-17(14)27-10-11-28-18-9-8-16(23(25)26)12-15(18)13-21-22-19(20)24/h2-4,6-9,12-13H,1,5,10-11H2,(H3,20,22,24)/b21-13+
InChIKeyWXDDRVZXGJFMCR-FYJGNVAPSA-N
MW384.39 g/mol
LogP2.78
Rot. Bonds10

About [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea

[(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea (PubChem CID 5349888) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea
PubChem CID5349888
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea
SMILESC=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O
InChIInChI=1S/C19H20N4O5/c1-2-5-14-6-3-4-7-17(14)27-10-11-28-18-9-8-16(23(25)26)12-15(18)13-21-22-19(20)24/h2-4,6-9,12-13H,1,5,10-11H2,(H3,20,22,24)/b21-13+
InChIKeyWXDDRVZXGJFMCR-FYJGNVAPSA-N
XLogP2.78
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea (CID 5349888) is [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea is C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O.
What is the InChIKey of [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea?
The InChIKey is WXDDRVZXGJFMCR-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-2-5-14-6-3-4-7-17(14)27-10-11-28-18-9-8-16(23(25)26)12-15(18)13-21-22-19(20)24/h2-4,6-9,12-13H,1,5,10-11H2,(H3,20,22,24)/b21-13+.
What are the key properties of [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea?
[(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea has a molecular weight of 384.39 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 5349888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).