N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C21H19BrN2O4 — CID 3915998

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCOc1c(Br)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1OC
InChIInChI=1S/C21H19BrN2O4/c1-3-28-20-17(22)8-13(9-19(20)27-2)12-23-24-21(26)16-10-14-6-4-5-7-15(14)11-18(16)25/h4-12,25H,3H2,1-2H3,(H,24,26)
InChIKeyWKYFLJUNGFMLID-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.48
Rot. Bonds6

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 3915998) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID3915998
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCOc1c(Br)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1OC
InChIInChI=1S/C21H19BrN2O4/c1-3-28-20-17(22)8-13(9-19(20)27-2)12-23-24-21(26)16-10-14-6-4-5-7-15(14)11-18(16)25/h4-12,25H,3H2,1-2H3,(H,24,26)
InChIKeyWKYFLJUNGFMLID-UHFFFAOYSA-N
XLogP4.48
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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

N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6301205
N-[(Z)-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6252415
N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 124551216
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377844
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-ethyl-2-oxopyridine-3-carboxamide
CID 110523358

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 3915998) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide is CCOc1c(Br)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is WKYFLJUNGFMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-3-28-20-17(22)8-13(9-19(20)27-2)12-23-24-21(26)16-10-14-6-4-5-7-15(14)11-18(16)25/h4-12,25H,3H2,1-2H3,(H,24,26).
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 443.30 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 3915998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).