N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline

C20H25ClN2O2 — CID 110506495

IUPACN-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
SMILESCCCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C20H25ClN2O2/c1-4-6-11-25-19-10-8-16(12-20(19)24-5-2)14-22-23-17-9-7-15(3)18(21)13-17/h7-10,12-14,23H,4-6,11H2,1-3H3/b22-14+
InChIKeyZIZUSMWLKKMRGR-HYARGMPZSA-N
MW360.89 g/mol
LogP5.67
Rot. Bonds9

About N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline

N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline (PubChem CID 110506495) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
PubChem CID110506495
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC NameN-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
SMILESCCCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C20H25ClN2O2/c1-4-6-11-25-19-10-8-16(12-20(19)24-5-2)14-22-23-17-9-7-15(3)18(21)13-17/h7-10,12-14,23H,4-6,11H2,1-3H3/b22-14+
InChIKeyZIZUSMWLKKMRGR-HYARGMPZSA-N
XLogP5.67
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3407751
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135676115
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280
3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506468
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
(2R)-2-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9069238
N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 169382210
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
2-[4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-dipropylacetamide
CID 110842509
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4242153

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline?
The IUPAC name of N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline (CID 110506495) is N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline?
The canonical SMILES for N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline is CCCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)cc1OCC.
What is the InChIKey of N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline?
The InChIKey is ZIZUSMWLKKMRGR-HYARGMPZSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-4-6-11-25-19-10-8-16(12-20(19)24-5-2)14-22-23-17-9-7-15(3)18(21)13-17/h7-10,12-14,23H,4-6,11H2,1-3H3/b22-14+.
What are the key properties of N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline?
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline has a molecular weight of 360.89 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline is sourced from PubChem (CID 110506495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).