4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide

C26H24N2O4S — CID 23648266

IUPAC4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1OC
InChIInChI=1S/C26H24N2O4S/c1-31-23-12-10-20(15-24(23)32-2)27-16-17-5-7-18(8-6-17)26(30)28-21-14-19(9-11-22(21)29)25-4-3-13-33-25/h3-15,27,29H,16H2,1-2H3,(H,28,30)
InChIKeyQMNQZAGWTHTDTF-UHFFFAOYSA-N
MW460.56 g/mol
LogP6.00
Rot. Bonds8

About 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide

4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide (PubChem CID 23648266) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide
PubChem CID23648266
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1OC
InChIInChI=1S/C26H24N2O4S/c1-31-23-12-10-20(15-24(23)32-2)27-16-17-5-7-18(8-6-17)26(30)28-21-14-19(9-11-22(21)29)25-4-3-13-33-25/h3-15,27,29H,16H2,1-2H3,(H,28,30)
InChIKeyQMNQZAGWTHTDTF-UHFFFAOYSA-N
XLogP6.00
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-{[(3,4-dimethoxyphenyl)amino]methyl}-N-(2-hydroxyphenyl)benzamide
CID 10110195
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{[(3,4-dimethoxyphenyl)amino]methyl}benzamide
CID 11167060
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{[(3,4-dimethoxyphenyl)amino]methyl}benzamide
CID 23648262
N-[2-amino-4-(thiophen-2-yl)phenyl]-4-{[(3,4-dimethoxyphenyl)amino]methyl}benzamide
CID 23648265
5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44532957
N-[4,5-dimethoxy-2-[(4-methylphenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 16366526
N-(2-hydroxy-5-phenylphenyl)-4-[(thiophen-2-ylmethylamino)methyl]benzamide
CID 68725954
N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 59736679
N-[3-[5-[(E)-2-amino-1-[1-(3,4-dimethoxyanilino)ethenylsulfanyl]prop-1-enyl]thiophen-3-yl]phenyl]-4-fluorobenzamide
CID 142032007
N-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 18207648
N-(3,4-dimethoxyphenyl)-4-(2-thienyl)benzenecarboxamide
CID 1483506
N-(4-Aminothiophen-3-yl)-4-[(3,4-dimethoxyphenylamino)-methyl]-benzamide
CID 10199976

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide (CID 23648266) is 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is QMNQZAGWTHTDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-31-23-12-10-20(15-24(23)32-2)27-16-17-5-7-18(8-6-17)26(30)28-21-14-19(9-11-22(21)29)25-4-3-13-33-25/h3-15,27,29H,16H2,1-2H3,(H,28,30).
What are the key properties of 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide?
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 23648266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).