N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C20H21F3N4O3 — CID 126107187

IUPACN-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(N2CCCCC2)ccc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N4O3/c1-30-19-12-16(26-9-3-2-4-10-26)7-5-14(19)13-24-25-17-8-6-15(20(21,22)23)11-18(17)27(28)29/h5-8,11-13,25H,2-4,9-10H2,1H3/b24-13-
InChIKeyXBGAQDARGRPBBQ-CFRMEGHHSA-N
MW422.41 g/mol
LogP5.06
Rot. Bonds6

About N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126107187) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126107187
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(N2CCCCC2)ccc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N4O3/c1-30-19-12-16(26-9-3-2-4-10-26)7-5-14(19)13-24-25-17-8-6-15(20(21,22)23)11-18(17)27(28)29/h5-8,11-13,25H,2-4,9-10H2,1H3/b24-13-
InChIKeyXBGAQDARGRPBBQ-CFRMEGHHSA-N
XLogP5.06
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126107187) is N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(N2CCCCC2)ccc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is XBGAQDARGRPBBQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-30-19-12-16(26-9-3-2-4-10-26)7-5-14(19)13-24-25-17-8-6-15(20(21,22)23)11-18(17)27(28)29/h5-8,11-13,25H,2-4,9-10H2,1H3/b24-13-.
What are the key properties of N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 422.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126107187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).