N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C24H22ClN3O5 — CID 3433096

IUPACN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H22ClN3O5/c1-16-7-9-17(10-8-16)15-33-24-20(25)11-18(12-22(24)32-2)14-26-27-23(29)13-19-5-3-4-6-21(19)28(30)31/h3-12,14H,13,15H2,1-2H3,(H,27,29)
InChIKeyBJQCDVSHIMHWGS-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.84
Rot. Bonds9

About N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 3433096) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID3433096
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCOc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H22ClN3O5/c1-16-7-9-17(10-8-16)15-33-24-20(25)11-18(12-22(24)32-2)14-26-27-23(29)13-19-5-3-4-6-21(19)28(30)31/h3-12,14H,13,15H2,1-2H3,(H,27,29)
InChIKeyBJQCDVSHIMHWGS-UHFFFAOYSA-N
XLogP4.84
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378618
N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378521
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3955282
N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378612
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 5166677
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124552236

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 3433096) is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is COc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is BJQCDVSHIMHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-16-7-9-17(10-8-16)15-33-24-20(25)11-18(12-22(24)32-2)14-26-27-23(29)13-19-5-3-4-6-21(19)28(30)31/h3-12,14H,13,15H2,1-2H3,(H,27,29).
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 467.91 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3433096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).