1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea

C26H29N3O4 — CID 5200556

IUPAC1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
SMILESCCc1ccc(OCCCOc2ccc(C=NNC(=O)Nc3ccccc3)cc2OC)cc1
InChIInChI=1S/C26H29N3O4/c1-3-20-10-13-23(14-11-20)32-16-7-17-33-24-15-12-21(18-25(24)31-2)19-27-29-26(30)28-22-8-5-4-6-9-22/h4-6,8-15,18-19H,3,7,16-17H2,1-2H3,(H2,28,29,30)
InChIKeyDBMJXZQEWYQWLL-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.26
Rot. Bonds11

About 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea

1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea (PubChem CID 5200556) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
PubChem CID5200556
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
SMILESCCc1ccc(OCCCOc2ccc(C=NNC(=O)Nc3ccccc3)cc2OC)cc1
InChIInChI=1S/C26H29N3O4/c1-3-20-10-13-23(14-11-20)32-16-7-17-33-24-15-12-21(18-25(24)31-2)19-27-29-26(30)28-22-8-5-4-6-9-22/h4-6,8-15,18-19H,3,7,16-17H2,1-2H3,(H2,28,29,30)
InChIKeyDBMJXZQEWYQWLL-UHFFFAOYSA-N
XLogP5.26
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.26
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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Related Compounds

1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 6278855
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
CID 5194197
N-(4-ethylphenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 8989089
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]urea
CID 110535001
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
1-(3-chlorophenyl)-3-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]urea
CID 110533106
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
1-(4-butoxyphenyl)-3-[(4-methoxyphenyl)methylideneamino]urea
CID 19165743

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea (CID 5200556) is 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea is CCc1ccc(OCCCOc2ccc(C=NNC(=O)Nc3ccccc3)cc2OC)cc1.
What is the InChIKey of 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The InChIKey is DBMJXZQEWYQWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-20-10-13-23(14-11-20)32-16-7-17-33-24-15-12-21(18-25(24)31-2)19-27-29-26(30)28-22-8-5-4-6-9-22/h4-6,8-15,18-19H,3,7,16-17H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea has a molecular weight of 447.54 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 5200556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).