N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide

C14H18BrN3O3 — CID 137007108

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)C2CCNCC2)cc(Br)c1O
InChIInChI=1S/C14H18BrN3O3/c1-21-12-7-9(6-11(15)13(12)19)8-17-18-14(20)10-2-4-16-5-3-10/h6-8,10,16,19H,2-5H2,1H3,(H,18,20)/b17-8+
InChIKeyZOOJPTFRBIWZNQ-CAOOACKPSA-N
MW356.22 g/mol
LogP1.61
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 137007108) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID137007108
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)C2CCNCC2)cc(Br)c1O
InChIInChI=1S/C14H18BrN3O3/c1-21-12-7-9(6-11(15)13(12)19)8-17-18-14(20)10-2-4-16-5-3-10/h6-8,10,16,19H,2-5H2,1H3,(H,18,20)/b17-8+
InChIKeyZOOJPTFRBIWZNQ-CAOOACKPSA-N
XLogP1.61
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.61
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide (CID 137007108) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide is COc1cc(/C=N/NC(=O)C2CCNCC2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is ZOOJPTFRBIWZNQ-CAOOACKPSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-21-12-7-9(6-11(15)13(12)19)8-17-18-14(20)10-2-4-16-5-3-10/h6-8,10,16,19H,2-5H2,1H3,(H,18,20)/b17-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 356.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 137007108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).