[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea

C17H17BrClN3O3 — CID 1001790

IUPAC[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
SMILESCCOc1cc(C=NNC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H17BrClN3O3/c1-2-24-15-8-12(9-21-22-17(20)23)7-14(18)16(15)25-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,23)
InChIKeyZYYJFFYWESZPQM-UHFFFAOYSA-N
MW426.70 g/mol
LogP4.08
Rot. Bonds7

About [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea

[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea (PubChem CID 1001790) has the molecular formula C17H17BrClN3O3 and a molecular weight of 426.70 g/mol. Its IUPAC name is [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
PubChem CID1001790
Molecular FormulaC17H17BrClN3O3
Molecular Weight426.70 g/mol
Exact Mass425.01
IUPAC Name[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
SMILESCCOc1cc(C=NNC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H17BrClN3O3/c1-2-24-15-8-12(9-21-22-17(20)23)7-14(18)16(15)25-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,23)
InChIKeyZYYJFFYWESZPQM-UHFFFAOYSA-N
XLogP4.08
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
CID 6872579
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
(2R)-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152996
2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126386466
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea?
The IUPAC name of [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea (CID 1001790) is [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea is CCOc1cc(C=NNC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea?
The InChIKey is ZYYJFFYWESZPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O3/c1-2-24-15-8-12(9-21-22-17(20)23)7-14(18)16(15)25-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,23).
What are the key properties of [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea?
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea has a molecular weight of 426.70 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 1001790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).