1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide

C22H26BrN3O3 — CID 1273710

IUPAC1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H26BrN3O3/c1-28-20-7-8-21(29-2)18(13-20)14-24-25-22(27)17-9-11-26(12-10-17)15-16-3-5-19(23)6-4-16/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,25,27)
InChIKeyBROFAQZJPWGLSE-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.83
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 1273710) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID1273710
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H26BrN3O3/c1-28-20-7-8-21(29-2)18(13-20)14-24-25-22(27)17-9-11-26(12-10-17)15-16-3-5-19(23)6-4-16/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,25,27)
InChIKeyBROFAQZJPWGLSE-UHFFFAOYSA-N
XLogP3.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1275389
1-[(4-bromophenyl)methyl]-N-[(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273613
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136858153
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 135688783
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 3638414
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 6113811
1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 3647128
1-benzoyl-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126012287
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273707
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 126013819
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1273523
1-[(4-bromophenyl)methyl]-N-[(3-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1271975

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide (CID 1273710) is 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide is COc1ccc(OC)c(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is BROFAQZJPWGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-28-20-7-8-21(29-2)18(13-20)14-24-25-22(27)17-9-11-26(12-10-17)15-16-3-5-19(23)6-4-16/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,25,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 1273710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).