1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide

C23H28BrN3O — CID 1272047

IUPAC1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCC(C)c1ccc(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H28BrN3O/c1-17(2)20-7-3-18(4-8-20)15-25-26-23(28)21-11-13-27(14-12-21)16-19-5-9-22(24)10-6-19/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,26,28)
InChIKeyRQRVJXMSVSOXRD-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.93
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 1272047) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID1272047
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCC(C)c1ccc(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H28BrN3O/c1-17(2)20-7-3-18(4-8-20)15-25-26-23(28)21-11-13-27(14-12-21)16-19-5-9-22(24)10-6-19/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,26,28)
InChIKeyRQRVJXMSVSOXRD-UHFFFAOYSA-N
XLogP4.93
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.93
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

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
N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978967
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136858153
1-[(4-bromophenyl)methyl]-N-[(3-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1271975
1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide
CID 40822125
1-[(4-bromophenyl)methyl]-N-[(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273613
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273707
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 135688783
1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 3647128

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide (CID 1272047) is 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide is CC(C)c1ccc(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is RQRVJXMSVSOXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-17(2)20-7-3-18(4-8-20)15-25-26-23(28)21-11-13-27(14-12-21)16-19-5-9-22(24)10-6-19/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,26,28).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 4.93, 6 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-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 1272047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).