1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide

C20H23BrN3O2+ — CID 135765286

IUPAC1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)C1CC[NH+](Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrN3O2/c21-18-7-5-15(6-8-18)14-24-11-9-16(10-12-24)20(26)23-22-13-17-3-1-2-4-19(17)25/h1-8,13,16,25H,9-12,14H2,(H,23,26)/p+1/b22-13+
InChIKeyJEWDISBLGDANOT-LPYMAVHISA-O
MW417.33 g/mol
LogP2.10
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide (PubChem CID 135765286) has the molecular formula C20H23BrN3O2+ and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
PubChem CID135765286
Molecular FormulaC20H23BrN3O2+
Molecular Weight417.33 g/mol
Exact Mass416.10
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)C1CC[NH+](Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrN3O2/c21-18-7-5-15(6-8-18)14-24-11-9-16(10-12-24)20(26)23-22-13-17-3-1-2-4-19(17)25/h1-8,13,16,25H,9-12,14H2,(H,23,26)/p+1/b22-13+
InChIKeyJEWDISBLGDANOT-LPYMAVHISA-O
XLogP2.10
TPSA66.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(Z)-(2-hydroxyphenyl)methylideneamino]cyclohexane-1,4-dicarboxamide
CID 135977022
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978967
1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 7759240
1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978964
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 135688783
N-[(2,3-dihydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 2693831
N-[(Z)-(4-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5394876
N-[(Z)-(2-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 6079987
N-[(E)-(2-chlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5334576
N-[(Z)-naphthalen-1-ylmethylideneamino]cyclopropanecarboxamide
CID 5420009
N-[(E)-(2-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135504408
1-(4-bromophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 135436225

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide (CID 135765286) is 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide is O=C(N/N=C/c1ccccc1O)C1CC[NH+](Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The InChIKey is JEWDISBLGDANOT-LPYMAVHISA-O. The full InChI is InChI=1S/C20H22BrN3O2/c21-18-7-5-15(6-8-18)14-24-11-9-16(10-12-24)20(26)23-22-13-17-3-1-2-4-19(17)25/h1-8,13,16,25H,9-12,14H2,(H,23,26)/p+1/b22-13+.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide has a molecular weight of 417.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 135765286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).