3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium

C23H26N3O4+ — CID 78350470

IUPAC3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium
SMILESCOc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
InChIInChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
InChIKeyTUABKEMVLJKHPG-UHFFFAOYSA-O
MW408.48 g/mol
LogP3.41
Rot. Bonds9

About 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium

3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium (PubChem CID 78350470) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium.

Molecular Properties

Compound Name3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium
PubChem CID78350470
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Name3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium
SMILESCOc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
InChIInChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
InChIKeyTUABKEMVLJKHPG-UHFFFAOYSA-O
XLogP3.41
TPSA107.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropoxy)-4-(3-hydroxy-5-methoxyanilino)-N-phenylbenzamide
CID 78350471
N-(4-methoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 4943415
2-ethoxy-N-(4-methoxyphenyl)benzamide
CID 5019237
2-methoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130159
2-methoxy-N-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]benzamide
CID 18224632
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
2-hydroxy-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 23249025
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
2-butoxy-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 69361719
N-(4-ethoxyphenyl)-2-(2-phenoxyethoxy)benzamide
CID 4954273
2-(2-phenoxyethoxy)-N-(4-propoxyphenyl)benzamide
CID 4954419
N-[3-(2-methoxyethoxy)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17169883

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium?
The IUPAC name of 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium (CID 78350470) is 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium.
What is the SMILES notation for 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium?
The canonical SMILES for 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium is COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1.
What is the InChIKey of 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium?
The InChIKey is TUABKEMVLJKHPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1.
What are the key properties of 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium?
3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium has a molecular weight of 408.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxy-5-methoxyanilino)-2-(phenylcarbamoyl)phenoxy]propylazanium is sourced from PubChem (CID 78350470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).