1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea

C24H25N3O4 — CID 5344460

IUPAC1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C
InChIInChI=1S/C24H25N3O4/c1-18-8-6-7-11-21(18)30-14-15-31-22-13-12-19(16-23(22)29-2)17-25-27-24(28)26-20-9-4-3-5-10-20/h3-13,16-17H,14-15H2,1-2H3,(H2,26,27,28)/b25-17+
InChIKeyYNJGIRCXBRHVAS-KOEQRZSOSA-N
MW419.48 g/mol
LogP4.62
Rot. Bonds9

About 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea

1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea (PubChem CID 5344460) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
PubChem CID5344460
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C
InChIInChI=1S/C24H25N3O4/c1-18-8-6-7-11-21(18)30-14-15-31-22-13-12-19(16-23(22)29-2)17-25-27-24(28)26-20-9-4-3-5-10-20/h3-13,16-17H,14-15H2,1-2H3,(H2,26,27,28)/b25-17+
InChIKeyYNJGIRCXBRHVAS-KOEQRZSOSA-N
XLogP4.62
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea (CID 5344460) is 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea is COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C.
What is the InChIKey of 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
The InChIKey is YNJGIRCXBRHVAS-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-18-8-6-7-11-21(18)30-14-15-31-22-13-12-19(16-23(22)29-2)17-25-27-24(28)26-20-9-4-3-5-10-20/h3-13,16-17H,14-15H2,1-2H3,(H2,26,27,28)/b25-17+.
What are the key properties of 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea has a molecular weight of 419.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 5344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).