1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea

C26H27N3O4 — CID 5194197

IUPAC1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
SMILESC=CCc1ccc(OCCOc2cccc(C=NNC(=O)Nc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C26H27N3O4/c1-3-8-20-13-14-24(25(18-20)31-2)33-16-15-32-23-12-7-9-21(17-23)19-27-29-26(30)28-22-10-5-4-6-11-22/h3-7,9-14,17-19H,1,8,15-16H2,2H3,(H2,28,29,30)
InChIKeyBRUMEOLHQMEHKE-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.04
Rot. Bonds11

About 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea

1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea (PubChem CID 5194197) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
PubChem CID5194197
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
SMILESC=CCc1ccc(OCCOc2cccc(C=NNC(=O)Nc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C26H27N3O4/c1-3-8-20-13-14-24(25(18-20)31-2)33-16-15-32-23-12-7-9-21(17-23)19-27-29-26(30)28-22-10-5-4-6-11-22/h3-7,9-14,17-19H,1,8,15-16H2,2H3,(H2,28,29,30)
InChIKeyBRUMEOLHQMEHKE-UHFFFAOYSA-N
XLogP5.04
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.04
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 5200556
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 6278855
[[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 4998070
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 6142929
1-[[2-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea
CID 3318003
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
2-[2,6-dimethoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 8861765
[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5078894
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[(E)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 19577478
1-(3-chlorophenyl)-3-[(Z)-(3-propoxyphenyl)methylideneamino]urea
CID 110536997

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea (CID 5194197) is 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea is C=CCc1ccc(OCCOc2cccc(C=NNC(=O)Nc3ccccc3)c2)c(OC)c1.
What is the InChIKey of 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
The InChIKey is BRUMEOLHQMEHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-8-20-13-14-24(25(18-20)31-2)33-16-15-32-23-12-7-9-21(17-23)19-27-29-26(30)28-22-10-5-4-6-11-22/h3-7,9-14,17-19H,1,8,15-16H2,2H3,(H2,28,29,30).
What are the key properties of 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea?
1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea has a molecular weight of 445.52 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 5194197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).