[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea

C22H29N3O4 — CID 3614918

IUPAC[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
SMILESCOc1cccc(C=NNC(N)=O)c1OCCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H29N3O4/c1-15(2)18-10-9-16(3)13-20(18)28-11-6-12-29-21-17(14-24-25-22(23)26)7-5-8-19(21)27-4/h5,7-10,13-15H,6,11-12H2,1-4H3,(H3,23,25,26)
InChIKeyTVNOMFLUGRCQHP-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.98
Rot. Bonds10

About [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea

[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea (PubChem CID 3614918) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
PubChem CID3614918
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
SMILESCOc1cccc(C=NNC(N)=O)c1OCCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H29N3O4/c1-15(2)18-10-9-16(3)13-20(18)28-11-6-12-29-21-17(14-24-25-22(23)26)7-5-8-19(21)27-4/h5,7-10,13-15H,6,11-12H2,1-4H3,(H3,23,25,26)
InChIKeyTVNOMFLUGRCQHP-UHFFFAOYSA-N
XLogP3.98
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.98
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

[(Z)-[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 6054601
[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 112538716
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]urea
CID 168533023
[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531973
[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532736
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2368223
[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532739
2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190660
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
2-methoxy-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]benzamide
CID 110505829
2-(2-bromo-4-methylphenoxy)-N-[(2,3-dimethoxyphenyl)methylideneamino]propanamide
CID 19170531

Frequently Asked Questions

What is the IUPAC name of [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea (CID 3614918) is [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea is COc1cccc(C=NNC(N)=O)c1OCCCOc1cc(C)ccc1C(C)C.
What is the InChIKey of [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
The InChIKey is TVNOMFLUGRCQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(2)18-10-9-16(3)13-20(18)28-11-6-12-29-21-17(14-24-25-22(23)26)7-5-8-19(21)27-4/h5,7-10,13-15H,6,11-12H2,1-4H3,(H3,23,25,26).
What are the key properties of [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea has a molecular weight of 399.49 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 3614918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).