2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

C22H19ClFN3O3 — CID 110339039

IUPAC2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2N)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H19ClFN3O3/c1-29-21-11-14(12-26-27-22(28)15-5-2-3-8-19(15)25)9-10-20(21)30-13-16-17(23)6-4-7-18(16)24/h2-12H,13,25H2,1H3,(H,27,28)/b26-12+
InChIKeyZXDFTNSHVAIIAY-RPPGKUMJSA-N
MW427.86 g/mol
LogP4.41
Rot. Bonds7

About 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 110339039) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
PubChem CID110339039
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2N)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H19ClFN3O3/c1-29-21-11-14(12-26-27-22(28)15-5-2-3-8-19(15)25)9-10-20(21)30-13-16-17(23)6-4-7-18(16)24/h2-12H,13,25H2,1H3,(H,27,28)/b26-12+
InChIKeyZXDFTNSHVAIIAY-RPPGKUMJSA-N
XLogP4.41
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340971
2-amino-N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]benzamide
CID 110341609
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110507173
N'-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 19661226
2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6907962
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6166955
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4647271
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738
2-amino-N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]benzamide
CID 5397551

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 110339039) is 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2N)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is ZXDFTNSHVAIIAY-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-29-21-11-14(12-26-27-22(28)15-5-2-3-8-19(15)25)9-10-20(21)30-13-16-17(23)6-4-7-18(16)24/h2-12H,13,25H2,1H3,(H,27,28)/b26-12+.
What are the key properties of 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 427.86 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 110339039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).