N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide

C19H17N3O3 — CID 135517117

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O
InChIInChI=1S/C19H17N3O3/c1-25-18-12-14(4-9-17(18)23)13-20-21-19(24)15-5-7-16(8-6-15)22-10-2-3-11-22/h2-13,23H,1H3,(H,21,24)/b20-13+
InChIKeyZNZCTHUQKZRSPD-DEDYPNTBSA-N
MW335.36 g/mol
LogP2.96
Rot. Bonds5

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide (PubChem CID 135517117) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
PubChem CID135517117
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O
InChIInChI=1S/C19H17N3O3/c1-25-18-12-14(4-9-17(18)23)13-20-21-19(24)15-5-7-16(8-6-15)22-10-2-3-11-22/h2-13,23H,1H3,(H,21,24)/b20-13+
InChIKeyZNZCTHUQKZRSPD-DEDYPNTBSA-N
XLogP2.96
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide (CID 135517117) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide is COc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The InChIKey is ZNZCTHUQKZRSPD-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-25-18-12-14(4-9-17(18)23)13-20-21-19(24)15-5-7-16(8-6-15)22-10-2-3-11-22/h2-13,23H,1H3,(H,21,24)/b20-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide has a molecular weight of 335.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 135517117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).