N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide

C21H27BrN2O3 — CID 136787223

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)c1O
InChIInChI=1S/C21H27BrN2O3/c1-19-6-13-7-20(2,10-19)12-21(8-13,11-19)18(26)24-23-9-14-4-15(22)5-16(27-3)17(14)25/h4-5,9,13,25H,6-8,10-12H2,1-3H3,(H,24,26)/b23-9+
InChIKeyAXKCZMQEVHTZGQ-NUGSKGIGSA-N
MW435.36 g/mol
LogP4.61
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide

N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 136787223) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
PubChem CID136787223
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)c1O
InChIInChI=1S/C21H27BrN2O3/c1-19-6-13-7-20(2,10-19)12-21(8-13,11-19)18(26)24-23-9-14-4-15(22)5-16(27-3)17(14)25/h4-5,9,13,25H,6-8,10-12H2,1-3H3,(H,24,26)/b23-9+
InChIKeyAXKCZMQEVHTZGQ-NUGSKGIGSA-N
XLogP4.61
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(3R,5R)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 136856659
N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 4662383
N-[(E)-(2-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510524
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide
CID 45022544
N-[(E)-(4-ethylphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510593
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136882425
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 135708248
N-[(2-hydroxyphenyl)methylideneamino]-3-methyladamantane-1-carboxamide
CID 171137430
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide (CID 136787223) is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide is COc1cc(Br)cc(/C=N/NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is AXKCZMQEVHTZGQ-NUGSKGIGSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-19-6-13-7-20(2,10-19)12-21(8-13,11-19)18(26)24-23-9-14-4-15(22)5-16(27-3)17(14)25/h4-5,9,13,25H,6-8,10-12H2,1-3H3,(H,24,26)/b23-9+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 435.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 136787223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).