1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea

C29H33N3O4 — CID 6278855

IUPAC1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N\NC(=O)Nc2ccccc2)ccc1OCCOc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H33N3O4/c1-34-28-20-22(21-30-32-29(33)31-25-10-6-3-7-11-25)12-17-27(28)36-19-18-35-26-15-13-24(14-16-26)23-8-4-2-5-9-23/h3,6-7,10-17,20-21,23H,2,4-5,8-9,18-19H2,1H3,(H2,31,32,33)/b30-21-
InChIKeyNDINGKLGNQSUEY-OFWBYEQRSA-N
MW487.60 g/mol
LogP6.36
Rot. Bonds10

About 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea

1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea (PubChem CID 6278855) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
PubChem CID6278855
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
SMILESCOc1cc(/C=N\NC(=O)Nc2ccccc2)ccc1OCCOc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H33N3O4/c1-34-28-20-22(21-30-32-29(33)31-25-10-6-3-7-11-25)12-17-27(28)36-19-18-35-26-15-13-24(14-16-26)23-8-4-2-5-9-23/h3,6-7,10-17,20-21,23H,2,4-5,8-9,18-19H2,1H3,(H2,31,32,33)/b30-21-
InChIKeyNDINGKLGNQSUEY-OFWBYEQRSA-N
XLogP6.36
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.36
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-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 5200556
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
1-[[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
CID 5194197
1-cyclohexyl-3-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 3715828
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]urea
CID 110535001
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
N-[[4-[2-[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 70231096
2-[2,6-dimethoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 8861765
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
1-(4-chlorophenyl)-3-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]urea
CID 110535990

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea (CID 6278855) is 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea is COc1cc(/C=N\NC(=O)Nc2ccccc2)ccc1OCCOc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
The InChIKey is NDINGKLGNQSUEY-OFWBYEQRSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-34-28-20-22(21-30-32-29(33)31-25-10-6-3-7-11-25)12-17-27(28)36-19-18-35-26-15-13-24(14-16-26)23-8-4-2-5-9-23/h3,6-7,10-17,20-21,23H,2,4-5,8-9,18-19H2,1H3,(H2,31,32,33)/b30-21-.
What are the key properties of 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea?
1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea has a molecular weight of 487.60 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 6278855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).