N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline

C24H25N3O4 — CID 3656315

IUPACN-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCCc1cc(C)cc(OCCOc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H25N3O4/c1-3-19-14-18(2)15-23(16-19)30-12-13-31-24-7-5-4-6-20(24)17-25-26-21-8-10-22(11-9-21)27(28)29/h4-11,14-17,26H,3,12-13H2,1-2H3
InChIKeyMFUKXXBKIOVQBF-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.37
Rot. Bonds10

About N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline

N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 3656315) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
PubChem CID3656315
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCCc1cc(C)cc(OCCOc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H25N3O4/c1-3-19-14-18(2)15-23(16-19)30-12-13-31-24-7-5-4-6-20(24)17-25-26-21-8-10-22(11-9-21)27(28)29/h4-11,14-17,26H,3,12-13H2,1-2H3
InChIKeyMFUKXXBKIOVQBF-UHFFFAOYSA-N
XLogP5.37
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 2275370
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4669468
N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 3972292
N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 6087109
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
CID 27235822
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96881846
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 25251005
N-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680848
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline (CID 3656315) is N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline is CCc1cc(C)cc(OCCOc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is MFUKXXBKIOVQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-19-14-18(2)15-23(16-19)30-12-13-31-24-7-5-4-6-20(24)17-25-26-21-8-10-22(11-9-21)27(28)29/h4-11,14-17,26H,3,12-13H2,1-2H3.
What are the key properties of N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline?
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 419.48 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 3656315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).