N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C19H19F3N4O4 — CID 126237051

IUPACN-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(N2CCOCC2)ccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N4O4/c1-29-18-11-15(25-6-8-30-9-7-25)4-2-13(18)12-23-24-16-5-3-14(19(20,21)22)10-17(16)26(27)28/h2-5,10-12,24H,6-9H2,1H3/b23-12+
InChIKeyGPVUMQXKYHUKKE-FSJBWODESA-N
MW424.38 g/mol
LogP3.90
Rot. Bonds6

About N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126237051) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126237051
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC NameN-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(N2CCOCC2)ccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N4O4/c1-29-18-11-15(25-6-8-30-9-7-25)4-2-13(18)12-23-24-16-5-3-14(19(20,21)22)10-17(16)26(27)28/h2-5,10-12,24H,6-9H2,1H3/b23-12+
InChIKeyGPVUMQXKYHUKKE-FSJBWODESA-N
XLogP3.90
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.90
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)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126114790
N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 4147907
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
N-[(Z)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126230211
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126096443
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[(Z)-(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126074341
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074798
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126237051) is N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(N2CCOCC2)ccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is GPVUMQXKYHUKKE-FSJBWODESA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-29-18-11-15(25-6-8-30-9-7-25)4-2-13(18)12-23-24-16-5-3-14(19(20,21)22)10-17(16)26(27)28/h2-5,10-12,24H,6-9H2,1H3/b23-12+.
What are the key properties of N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 424.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126237051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).