N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline

C19H23N3O5 — CID 110508970

IUPACN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
SMILESCCCCOc1c(OC)cc(/C=N/Nc2ccc(OC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5/c1-4-5-10-27-19-17(22(23)24)11-14(12-18(19)26-3)13-20-21-15-6-8-16(25-2)9-7-15/h6-9,11-13,21H,4-5,10H2,1-3H3/b20-13+
InChIKeyXQTSASHGVZALPU-DEDYPNTBSA-N
MW373.41 g/mol
LogP4.24
Rot. Bonds10

About N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline

N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline (PubChem CID 110508970) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
PubChem CID110508970
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC NameN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
SMILESCCCCOc1c(OC)cc(/C=N/Nc2ccc(OC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5/c1-4-5-10-27-19-17(22(23)24)11-14(12-18(19)26-3)13-20-21-15-6-8-16(25-2)9-7-15/h6-9,11-13,21H,4-5,10H2,1-3H3/b20-13+
InChIKeyXQTSASHGVZALPU-DEDYPNTBSA-N
XLogP4.24
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.24
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)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616
6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505736
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline?
The IUPAC name of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline (CID 110508970) is N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline?
The canonical SMILES for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline is CCCCOc1c(OC)cc(/C=N/Nc2ccc(OC)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline?
The InChIKey is XQTSASHGVZALPU-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-4-5-10-27-19-17(22(23)24)11-14(12-18(19)26-3)13-20-21-15-6-8-16(25-2)9-7-15/h6-9,11-13,21H,4-5,10H2,1-3H3/b20-13+.
What are the key properties of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline?
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline has a molecular weight of 373.41 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline is sourced from PubChem (CID 110508970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).