[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea

C18H20ClN3O4 — CID 3501853

IUPAC[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc(Cl)c1OCCOc1ccc(C)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12-3-5-14(6-4-12)25-7-8-26-17-15(19)9-13(10-16(17)24-2)11-21-22-18(20)23/h3-6,9-11H,7-8H2,1-2H3,(H3,20,22,23)
InChIKeyYMELKQNPHGFOEJ-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.12
Rot. Bonds8

About [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea

[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea (PubChem CID 3501853) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
PubChem CID3501853
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc(Cl)c1OCCOc1ccc(C)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12-3-5-14(6-4-12)25-7-8-26-17-15(19)9-13(10-16(17)24-2)11-21-22-18(20)23/h3-6,9-11H,7-8H2,1-2H3,(H3,20,22,23)
InChIKeyYMELKQNPHGFOEJ-UHFFFAOYSA-N
XLogP3.12
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.12
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'}

Analyze [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea with MolForge

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Related Compounds

2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6079153
N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164026
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877152
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
N'-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8900582
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
N'-[(Z)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-N-methyloxamide
CID 8989020
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316108
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea (CID 3501853) is [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)cc(Cl)c1OCCOc1ccc(C)cc1.
What is the InChIKey of [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea?
The InChIKey is YMELKQNPHGFOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-3-5-14(6-4-12)25-7-8-26-17-15(19)9-13(10-16(17)24-2)11-21-22-18(20)23/h3-6,9-11H,7-8H2,1-2H3,(H3,20,22,23).
What are the key properties of [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea?
[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea has a molecular weight of 377.83 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 3501853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).