2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

C21H19BrN2O3 — CID 135412132

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCc1ccc(OC(C)C(=O)N/N=C/c2c(O)ccc3ccccc23)c(Br)c1
InChIInChI=1S/C21H19BrN2O3/c1-13-7-10-20(18(22)11-13)27-14(2)21(26)24-23-12-17-16-6-4-3-5-15(16)8-9-19(17)25/h3-12,14,25H,1-2H3,(H,24,26)/b23-12+
InChIKeyRDJGOFUKUFPKJR-FSJBWODESA-N
MW427.30 g/mol
LogP4.53
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 135412132) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID135412132
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCc1ccc(OC(C)C(=O)N/N=C/c2c(O)ccc3ccccc23)c(Br)c1
InChIInChI=1S/C21H19BrN2O3/c1-13-7-10-20(18(22)11-13)27-14(2)21(26)24-23-12-17-16-6-4-3-5-15(16)8-9-19(17)25/h3-12,14,25H,1-2H3,(H,24,26)/b23-12+
InChIKeyRDJGOFUKUFPKJR-FSJBWODESA-N
XLogP4.53
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.53
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

(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 136794166
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 2789102
2-(2-bromo-4-methylphenoxy)-N-[(2,3-dimethoxyphenyl)methylideneamino]propanamide
CID 19170531
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-bromo-4-methylphenoxy)propanamide
CID 19170550
5-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methoxybenzamide
CID 137227559
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135588897
(2R)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 129439640
2-(2,4-dimethylphenyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137258704
(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 129439639
(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
CID 29057172
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 135412132) is 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is Cc1ccc(OC(C)C(=O)N/N=C/c2c(O)ccc3ccccc23)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is RDJGOFUKUFPKJR-FSJBWODESA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-13-7-10-20(18(22)11-13)27-14(2)21(26)24-23-12-17-16-6-4-3-5-15(16)8-9-19(17)25/h3-12,14,25H,1-2H3,(H,24,26)/b23-12+.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 427.30 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 135412132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).