4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

C21H21N3O3 — CID 2400243

IUPAC4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESCCOc1ccc(OCc2ccc(C(=O)NN=Cc3ccc[nH]3)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-2-26-19-9-11-20(12-10-19)27-15-16-5-7-17(8-6-16)21(25)24-23-14-18-4-3-13-22-18/h3-14,22H,2,15H2,1H3,(H,24,25)
InChIKeyMCAAVPPQIPYHLA-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.76
Rot. Bonds8

About 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (PubChem CID 2400243) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
PubChem CID2400243
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESCCOc1ccc(OCc2ccc(C(=O)NN=Cc3ccc[nH]3)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-2-26-19-9-11-20(12-10-19)27-15-16-5-7-17(8-6-16)21(25)24-23-14-18-4-3-13-22-18/h3-14,22H,2,15H2,1H3,(H,24,25)
InChIKeyMCAAVPPQIPYHLA-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (CID 2400243) is 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The canonical SMILES for 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is CCOc1ccc(OCc2ccc(C(=O)NN=Cc3ccc[nH]3)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The InChIKey is MCAAVPPQIPYHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-26-19-9-11-20(12-10-19)27-15-16-5-7-17(8-6-16)21(25)24-23-14-18-4-3-13-22-18/h3-14,22H,2,15H2,1H3,(H,24,25).
What are the key properties of 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide has a molecular weight of 363.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenoxy)methyl]-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 2400243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).