N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C25H27BrN2O4 — CID 124551216

IUPACN-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc(Br)c1O[C@@H](C)CC
InChIInChI=1S/C25H27BrN2O4/c1-5-16(3)32-24-21(26)11-17(12-23(24)31-6-2)15-27-28-25(29)20-13-18-9-7-8-10-19(18)14-22(20)30-4/h7-16H,5-6H2,1-4H3,(H,28,29)/b27-15-/t16-/m0/s1
InChIKeyWWIFRKFVNHEDIK-DGLVQCRBSA-N
MW499.41 g/mol
LogP5.95
Rot. Bonds9

About N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 124551216) has the molecular formula C25H27BrN2O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID124551216
Molecular FormulaC25H27BrN2O4
Molecular Weight499.41 g/mol
Exact Mass498.12
IUPAC NameN-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc(Br)c1O[C@@H](C)CC
InChIInChI=1S/C25H27BrN2O4/c1-5-16(3)32-24-21(26)11-17(12-23(24)31-6-2)15-27-28-25(29)20-13-18-9-7-8-10-19(18)14-22(20)30-4/h7-16H,5-6H2,1-4H3,(H,28,29)/b27-15-/t16-/m0/s1
InChIKeyWWIFRKFVNHEDIK-DGLVQCRBSA-N
XLogP5.95
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6252415
N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377442
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3915998
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378284
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377844
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3279486
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 124551216) is N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc(Br)c1O[C@@H](C)CC.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is WWIFRKFVNHEDIK-DGLVQCRBSA-N. The full InChI is InChI=1S/C25H27BrN2O4/c1-5-16(3)32-24-21(26)11-17(12-23(24)31-6-2)15-27-28-25(29)20-13-18-9-7-8-10-19(18)14-22(20)30-4/h7-16H,5-6H2,1-4H3,(H,28,29)/b27-15-/t16-/m0/s1.
What are the key properties of N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 499.41 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 124551216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).