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

C20H20BrCl2N3O — CID 3647128

IUPAC1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(NN=Cc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H20BrCl2N3O/c21-17-4-1-14(2-5-17)13-26-9-7-15(8-10-26)20(27)25-24-12-16-3-6-18(22)11-19(16)23/h1-6,11-12,15H,7-10,13H2,(H,25,27)
InChIKeyMCGWVRFXSBDWHF-UHFFFAOYSA-N
MW469.21 g/mol
LogP5.12
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 3647128) has the molecular formula C20H20BrCl2N3O and a molecular weight of 469.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID3647128
Molecular FormulaC20H20BrCl2N3O
Molecular Weight469.21 g/mol
Exact Mass467.02
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(NN=Cc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H20BrCl2N3O/c21-17-4-1-14(2-5-17)13-26-9-7-15(8-10-26)20(27)25-24-12-16-3-6-18(22)11-19(16)23/h1-6,11-12,15H,7-10,13H2,(H,25,27)
InChIKeyMCGWVRFXSBDWHF-UHFFFAOYSA-N
XLogP5.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.21
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1273523
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 135688783
1-[(4-bromophenyl)methyl]-N-[(3-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1271975
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
1-[(4-bromophenyl)methyl]-N-(pyridin-4-ylmethylideneamino)piperidine-4-carboxamide
CID 1275412
1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273710
1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide
CID 1272047
1-(2-chlorobenzoyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126014244
N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
1-[(4-bromophenyl)methyl]-N-[(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273613
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1275389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide (CID 3647128) is 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide is O=C(NN=Cc1ccc(Cl)cc1Cl)C1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is MCGWVRFXSBDWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O/c21-17-4-1-14(2-5-17)13-26-9-7-15(8-10-26)20(27)25-24-12-16-3-6-18(22)11-19(16)23/h1-6,11-12,15H,7-10,13H2,(H,25,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 469.21 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 3647128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).