2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C17H25BrN3O3+ — CID 135852092

IUPAC2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[NH+]2CCCCCCC2)cc(Br)c1O
InChIInChI=1S/C17H24BrN3O3/c1-24-15-10-13(9-14(18)17(15)23)11-19-20-16(22)12-21-7-5-3-2-4-6-8-21/h9-11,23H,2-8,12H2,1H3,(H,20,22)/p+1/b19-11+
InChIKeyMBNWYBHMMHRMCK-YBFXNURJSA-O
MW399.31 g/mol
LogP1.46
Rot. Bonds5

About 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135852092) has the molecular formula C17H25BrN3O3+ and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID135852092
Molecular FormulaC17H25BrN3O3+
Molecular Weight399.31 g/mol
Exact Mass398.11
IUPAC Name2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[NH+]2CCCCCCC2)cc(Br)c1O
InChIInChI=1S/C17H24BrN3O3/c1-24-15-10-13(9-14(18)17(15)23)11-19-20-16(22)12-21-7-5-3-2-4-6-8-21/h9-11,23H,2-8,12H2,1H3,(H,20,22)/p+1/b19-11+
InChIKeyMBNWYBHMMHRMCK-YBFXNURJSA-O
XLogP1.46
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135606927
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 7330106
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 135852092) is 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)C[NH+]2CCCCCCC2)cc(Br)c1O.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is MBNWYBHMMHRMCK-YBFXNURJSA-O. The full InChI is InChI=1S/C17H24BrN3O3/c1-24-15-10-13(9-14(18)17(15)23)11-19-20-16(22)12-21-7-5-3-2-4-6-8-21/h9-11,23H,2-8,12H2,1H3,(H,20,22)/p+1/b19-11+.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 399.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135852092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).