[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea

C21H26ClN3O4 — CID 4692458

IUPAC[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
SMILESCCOc1cc(C=NNC(N)=O)ccc1OCCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H26ClN3O4/c1-4-27-19-12-16(13-24-25-21(23)26)6-7-18(19)29-9-5-8-28-17-10-14(2)20(22)15(3)11-17/h6-7,10-13H,4-5,8-9H2,1-3H3,(H3,23,25,26)
InChIKeyFGUFUQZSYHUQTI-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.21
Rot. Bonds10

About [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea

[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea (PubChem CID 4692458) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
PubChem CID4692458
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
SMILESCCOc1cc(C=NNC(N)=O)ccc1OCCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H26ClN3O4/c1-4-27-19-12-16(13-24-25-21(23)26)6-7-18(19)29-9-5-8-28-17-10-14(2)20(22)15(3)11-17/h6-7,10-13H,4-5,8-9H2,1-3H3,(H3,23,25,26)
InChIKeyFGUFUQZSYHUQTI-UHFFFAOYSA-N
XLogP4.21
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.21
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)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]urea
CID 5036954
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880
methyl N-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 3633129
[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
CID 6872804
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136671547
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190069
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]urea
CID 110540127

Frequently Asked Questions

What is the IUPAC name of [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea?
The IUPAC name of [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea (CID 4692458) is [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea is CCOc1cc(C=NNC(N)=O)ccc1OCCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea?
The InChIKey is FGUFUQZSYHUQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-4-27-19-12-16(13-24-25-21(23)26)6-7-18(19)29-9-5-8-28-17-10-14(2)20(22)15(3)11-17/h6-7,10-13H,4-5,8-9H2,1-3H3,(H3,23,25,26).
What are the key properties of [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea?
[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea has a molecular weight of 419.91 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 4692458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).