N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide

C25H23N3O3 — CID 126396091

IUPACN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3cccc4ccccc34)c2C)c(O)c1
InChIInChI=1S/C25H23N3O3/c1-16-13-19(15-26-27-25(30)22-12-11-20(31-3)14-24(22)29)17(2)28(16)23-10-6-8-18-7-4-5-9-21(18)23/h4-15,29H,1-3H3,(H,27,30)/b26-15-
InChIKeyJPXLREPJOCBONK-YSMPRRRNSA-N
MW413.48 g/mol
LogP4.73
Rot. Bonds5

About N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide

N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide (PubChem CID 126396091) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
PubChem CID126396091
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3cccc4ccccc34)c2C)c(O)c1
InChIInChI=1S/C25H23N3O3/c1-16-13-19(15-26-27-25(30)22-12-11-20(31-3)14-24(22)29)17(2)28(16)23-10-6-8-18-7-4-5-9-21(18)23/h4-15,29H,1-3H3,(H,27,30)/b26-15-
InChIKeyJPXLREPJOCBONK-YSMPRRRNSA-N
XLogP4.73
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395826
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126397104
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
2-hydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 137156038
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395056
1-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135959919
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 126395032
3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3905705
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397757
N-[(Z)-benzylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396389
2-hydroxy-N-[(Z)-(2-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 135883025

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide (CID 126396091) is N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2cc(C)n(-c3cccc4ccccc34)c2C)c(O)c1.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide?
The InChIKey is JPXLREPJOCBONK-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-13-19(15-26-27-25(30)22-12-11-20(31-3)14-24(22)29)17(2)28(16)23-10-6-8-18-7-4-5-9-21(18)23/h4-15,29H,1-3H3,(H,27,30)/b26-15-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide?
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide has a molecular weight of 413.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 126396091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).