N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide

C20H20Br2N4O4 — CID 1275476

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20Br2N4O4/c21-16-9-15(19(27)18(22)10-16)11-23-24-20(28)14-5-7-25(8-6-14)12-13-1-3-17(4-2-13)26(29)30/h1-4,9-11,14,27H,5-8,12H2,(H,24,28)
InChIKeyFYUNSXBPOSBOFI-UHFFFAOYSA-N
MW540.21 g/mol
LogP4.19
Rot. Bonds6

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 1275476) has the molecular formula C20H20Br2N4O4 and a molecular weight of 540.21 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
PubChem CID1275476
Molecular FormulaC20H20Br2N4O4
Molecular Weight540.21 g/mol
Exact Mass537.99
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20Br2N4O4/c21-16-9-15(19(27)18(22)10-16)11-23-24-20(28)14-5-7-25(8-6-14)12-13-1-3-17(4-2-13)26(29)30/h1-4,9-11,14,27H,5-8,12H2,(H,24,28)
InChIKeyFYUNSXBPOSBOFI-UHFFFAOYSA-N
XLogP4.19
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.21
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 3638414
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 135603106
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 135688783
1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 1273677
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1273523
1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 3647128
1-[(4-bromophenyl)methyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 135765224
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136896468
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273710

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide (CID 1275476) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is O=C(NN=Cc1cc(Br)cc(Br)c1O)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FYUNSXBPOSBOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N4O4/c21-16-9-15(19(27)18(22)10-16)11-23-24-20(28)14-5-7-25(8-6-14)12-13-1-3-17(4-2-13)26(29)30/h1-4,9-11,14,27H,5-8,12H2,(H,24,28).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 540.21 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 1275476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).