N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline

C19H23N3O4 — CID 110842266

IUPACN-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCCCCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H23N3O4/c1-3-5-11-26-18-10-9-15(12-19(18)25-4-2)14-20-21-16-7-6-8-17(13-16)22(23)24/h6-10,12-14,21H,3-5,11H2,1-2H3
InChIKeyPGUSAZRAWHQWBR-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.62
Rot. Bonds10

About N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline

N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline (PubChem CID 110842266) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
PubChem CID110842266
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCCCCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C19H23N3O4/c1-3-5-11-26-18-10-9-15(12-19(18)25-4-2)14-20-21-16-7-6-8-17(13-16)22(23)24/h6-10,12-14,21H,3-5,11H2,1-2H3
InChIKeyPGUSAZRAWHQWBR-UHFFFAOYSA-N
XLogP4.62
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.62
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

2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581
2-chloro-6-ethoxy-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135730506
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 169382210
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
CID 110506495
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline (CID 110842266) is N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline is CCCCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
The InChIKey is PGUSAZRAWHQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-5-11-26-18-10-9-15(12-19(18)25-4-2)14-20-21-16-7-6-8-17(13-16)22(23)24/h6-10,12-14,21H,3-5,11H2,1-2H3.
What are the key properties of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline has a molecular weight of 357.41 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 110842266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).