N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C20H21F3N4O4 — CID 126114790

IUPACN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N4O4/c1-30-18-11-17(26-7-3-4-8-26)19(31-2)9-13(18)12-24-25-15-6-5-14(20(21,22)23)10-16(15)27(28)29/h5-6,9-12,25H,3-4,7-8H2,1-2H3/b24-12+
InChIKeyUGVBPIIKSJFTOM-WYMPLXKRSA-N
MW438.41 g/mol
LogP4.68
Rot. Bonds7

About N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126114790) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126114790
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N4O4/c1-30-18-11-17(26-7-3-4-8-26)19(31-2)9-13(18)12-24-25-15-6-5-14(20(21,22)23)10-16(15)27(28)29/h5-6,9-12,25H,3-4,7-8H2,1-2H3/b24-12+
InChIKeyUGVBPIIKSJFTOM-WYMPLXKRSA-N
XLogP4.68
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126237051
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 55530917
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071170
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 126118156
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126114790) is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(N2CCCC2)c(OC)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is UGVBPIIKSJFTOM-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-30-18-11-17(26-7-3-4-8-26)19(31-2)9-13(18)12-24-25-15-6-5-14(20(21,22)23)10-16(15)27(28)29/h5-6,9-12,25H,3-4,7-8H2,1-2H3/b24-12+.
What are the key properties of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 438.41 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126114790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).