1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide

C21H24BrN3O3 — CID 136858153

IUPAC1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1cc(/C=N\NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)ccc1O
InChIInChI=1S/C21H24BrN3O3/c1-28-20-12-16(4-7-19(20)26)13-23-24-21(27)17-8-10-25(11-9-17)14-15-2-5-18(22)6-3-15/h2-7,12-13,17,26H,8-11,14H2,1H3,(H,24,27)/b23-13-
InChIKeyMFJQDTLSAQRNFD-QRVIBDJDSA-N
MW446.35 g/mol
LogP3.53
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 136858153) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID136858153
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1cc(/C=N\NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)ccc1O
InChIInChI=1S/C21H24BrN3O3/c1-28-20-12-16(4-7-19(20)26)13-23-24-21(27)17-8-10-25(11-9-17)14-15-2-5-18(22)6-3-15/h2-7,12-13,17,26H,8-11,14H2,1H3,(H,24,27)/b23-13-
InChIKeyMFJQDTLSAQRNFD-QRVIBDJDSA-N
XLogP3.53
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(4-bromophenyl)methyl]-N-[(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273613
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
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 135688783
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-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 3638414
1-[(4-bromophenyl)methyl]-N-(pyridin-4-ylmethylideneamino)piperidine-4-carboxamide
CID 1275412
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1273523
N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273707

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide (CID 136858153) is 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide is COc1cc(/C=N\NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)ccc1O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is MFJQDTLSAQRNFD-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-28-20-12-16(4-7-19(20)26)13-23-24-21(27)17-8-10-25(11-9-17)14-15-2-5-18(22)6-3-15/h2-7,12-13,17,26H,8-11,14H2,1H3,(H,24,27)/b23-13-.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 446.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 136858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).