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

C19H23N3O4 — CID 110505489

IUPACN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
SMILESCCCCOc1c(OC)cc(/C=N/Nc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-4-5-10-26-19-17(22(23)24)11-15(12-18(19)25-3)13-20-21-16-8-6-14(2)7-9-16/h6-9,11-13,21H,4-5,10H2,1-3H3/b20-13+
InChIKeyZAAISDOAOLWMPG-DEDYPNTBSA-N
MW357.41 g/mol
LogP4.54
Rot. Bonds9

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

N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline (PubChem CID 110505489) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
PubChem CID110505489
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
SMILESCCCCOc1c(OC)cc(/C=N/Nc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-4-5-10-26-19-17(22(23)24)11-15(12-18(19)25-3)13-20-21-16-8-6-14(2)7-9-16/h6-9,11-13,21H,4-5,10H2,1-3H3/b20-13+
InChIKeyZAAISDOAOLWMPG-DEDYPNTBSA-N
XLogP4.54
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.54
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-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505430
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110529832
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The IUPAC name of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline (CID 110505489) is N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The canonical SMILES for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline is CCCCOc1c(OC)cc(/C=N/Nc2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The InChIKey is ZAAISDOAOLWMPG-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-5-10-26-19-17(22(23)24)11-15(12-18(19)25-3)13-20-21-16-8-6-14(2)7-9-16/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-methylaniline?
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline has a molecular weight of 357.41 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 110505489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).