[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea

C17H16F3N3O3 — CID 168534106

IUPAC[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-25-15-8-11(9-22-23-16(21)24)5-6-14(15)26-10-12-3-2-4-13(7-12)17(18,19)20/h2-9H,10H2,1H3,(H3,21,23,24)
InChIKeyMCSKZONBBVUPDF-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.30
Rot. Bonds6

About [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea

[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea (PubChem CID 168534106) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
PubChem CID168534106
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-25-15-8-11(9-22-23-16(21)24)5-6-14(15)26-10-12-3-2-4-13(7-12)17(18,19)20/h2-9H,10H2,1H3,(H3,21,23,24)
InChIKeyMCSKZONBBVUPDF-UHFFFAOYSA-N
XLogP3.30
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.30
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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3499403
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354
N-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]aniline
CID 169384243
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
CID 168533054
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997

Frequently Asked Questions

What is the IUPAC name of [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea (CID 168534106) is [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
The InChIKey is MCSKZONBBVUPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-25-15-8-11(9-22-23-16(21)24)5-6-14(15)26-10-12-3-2-4-13(7-12)17(18,19)20/h2-9H,10H2,1H3,(H3,21,23,24).
What are the key properties of [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea?
[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea has a molecular weight of 367.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168534106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).