1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide

C23H29BrN3O+ — CID 6978967

IUPAC1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESCC(C)c1ccc(/C=N\NC(=O)C2CC[NH+](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)/p+1/b25-15-
InChIKeyRQRVJXMSVSOXRD-MYYYXRDXSA-O
MW443.41 g/mol
LogP3.52
Rot. Bonds6

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

1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide (PubChem CID 6978967) has the molecular formula C23H29BrN3O+ and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
PubChem CID6978967
Molecular FormulaC23H29BrN3O+
Molecular Weight443.41 g/mol
Exact Mass442.15
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESCC(C)c1ccc(/C=N\NC(=O)C2CC[NH+](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)/p+1/b25-15-
InChIKeyRQRVJXMSVSOXRD-MYYYXRDXSA-O
XLogP3.52
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide
CID 1272047
1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 7759240
1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 135765286
N-[(Z)-(4-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5394876
N-[(4-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 922325
1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978964
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
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
[4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5081384

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide (CID 6978967) is 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide is CC(C)c1ccc(/C=N\NC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The InChIKey is RQRVJXMSVSOXRD-MYYYXRDXSA-O. 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)/p+1/b25-15-.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6978967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).