N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline

C25H27N3O5 — CID 3972292

IUPACN-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline
SMILESCCc1ccc(OCCCOc2c(C=NNc3ccc([N+](=O)[O-])cc3)cccc2OC)cc1
InChIInChI=1S/C25H27N3O5/c1-3-19-8-14-23(15-9-19)32-16-5-17-33-25-20(6-4-7-24(25)31-2)18-26-27-21-10-12-22(13-11-21)28(29)30/h4,6-15,18,27H,3,5,16-17H2,1-2H3
InChIKeyBAIKJICJVMNHQE-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.46
Rot. Bonds12

About N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline

N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline (PubChem CID 3972292) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline
PubChem CID3972292
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline
SMILESCCc1ccc(OCCCOc2c(C=NNc3ccc([N+](=O)[O-])cc3)cccc2OC)cc1
InChIInChI=1S/C25H27N3O5/c1-3-19-8-14-23(15-9-19)32-16-5-17-33-25-20(6-4-7-24(25)31-2)18-26-27-21-10-12-22(13-11-21)28(29)30/h4,6-15,18,27H,3,5,16-17H2,1-2H3
InChIKeyBAIKJICJVMNHQE-UHFFFAOYSA-N
XLogP5.46
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3656315
N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
2-[2-(4-ethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683414
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
4-fluoro-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]aniline
CID 110506232
N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline
CID 110842221
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339285
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline (CID 3972292) is N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline is CCc1ccc(OCCCOc2c(C=NNc3ccc([N+](=O)[O-])cc3)cccc2OC)cc1.
What is the InChIKey of N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline?
The InChIKey is BAIKJICJVMNHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-19-8-14-23(15-9-19)32-16-5-17-33-25-20(6-4-7-24(25)31-2)18-26-27-21-10-12-22(13-11-21)28(29)30/h4,6-15,18,27H,3,5,16-17H2,1-2H3.
What are the key properties of N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline?
N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline has a molecular weight of 449.51 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 3972292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).