2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

C22H20ClN3O3 — CID 110340971

IUPAC2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-28-21-12-15(13-25-26-22(27)17-7-3-5-9-19(17)24)10-11-20(21)29-14-16-6-2-4-8-18(16)23/h2-13H,14,24H2,1H3,(H,26,27)/b25-13+
InChIKeyYLQLYCWUWMQISY-DHRITJCHSA-N
MW409.87 g/mol
LogP4.27
Rot. Bonds7

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

2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 110340971) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
PubChem CID110340971
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-28-21-12-15(13-25-26-22(27)17-7-3-5-9-19(17)24)10-11-20(21)29-14-16-6-2-4-8-18(16)23/h2-13H,14,24H2,1H3,(H,26,27)/b25-13+
InChIKeyYLQLYCWUWMQISY-DHRITJCHSA-N
XLogP4.27
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.27
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-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110339039
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
2-amino-N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]benzamide
CID 110341609
2-amino-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21370994
4-acetamido-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 3918813
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 25252437
2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370963
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126339226
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126358471

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 110340971) is 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2N)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is YLQLYCWUWMQISY-DHRITJCHSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-28-21-12-15(13-25-26-22(27)17-7-3-5-9-19(17)24)10-11-20(21)29-14-16-6-2-4-8-18(16)23/h2-13H,14,24H2,1H3,(H,26,27)/b25-13+.
What are the key properties of 2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 409.87 g/mol, XLogP of 4.27, 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-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 110340971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).