1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide

C21H23BrN4O5 — CID 3638414

IUPAC1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1O
InChIInChI=1S/C21H23BrN4O5/c1-31-19-11-18(26(29)30)10-16(20(19)27)12-23-24-21(28)15-6-8-25(9-7-15)13-14-2-4-17(22)5-3-14/h2-5,10-12,15,27H,6-9,13H2,1H3,(H,24,28)
InChIKeyBEKJXVWRDSNXRI-UHFFFAOYSA-N
MW491.34 g/mol
LogP3.43
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 3638414) has the molecular formula C21H23BrN4O5 and a molecular weight of 491.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID3638414
Molecular FormulaC21H23BrN4O5
Molecular Weight491.34 g/mol
Exact Mass490.09
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1O
InChIInChI=1S/C21H23BrN4O5/c1-31-19-11-18(26(29)30)10-16(20(19)27)12-23-24-21(28)15-6-8-25(9-7-15)13-14-2-4-17(22)5-3-14/h2-5,10-12,15,27H,6-9,13H2,1H3,(H,24,28)
InChIKeyBEKJXVWRDSNXRI-UHFFFAOYSA-N
XLogP3.43
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 135603106
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 1275476
1-[(4-bromophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273710
N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
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
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
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
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1273523
1-[(4-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 3647128
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide (CID 3638414) is 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is BEKJXVWRDSNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O5/c1-31-19-11-18(26(29)30)10-16(20(19)27)12-23-24-21(28)15-6-8-25(9-7-15)13-14-2-4-17(22)5-3-14/h2-5,10-12,15,27H,6-9,13H2,1H3,(H,24,28).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 491.34 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 3638414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).