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

C26H25N3O3S — CID 11167060

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1OC
InChIInChI=1S/C26H25N3O3S/c1-31-23-12-10-20(15-24(23)32-2)28-16-17-5-7-18(8-6-17)26(30)29-22-14-19(9-11-21(22)27)25-4-3-13-33-25/h3-15,28H,16,27H2,1-2H3,(H,29,30)
InChIKeyRVTNNRIMDKEUHN-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.88
Rot. Bonds8

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

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (PubChem CID 11167060) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
PubChem CID11167060
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1OC
InChIInChI=1S/C26H25N3O3S/c1-31-23-12-10-20(15-24(23)32-2)28-16-17-5-7-18(8-6-17)26(30)29-22-14-19(9-11-21(22)27)25-4-3-13-33-25/h3-15,28H,16,27H2,1-2H3,(H,29,30)
InChIKeyRVTNNRIMDKEUHN-UHFFFAOYSA-N
XLogP5.88
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.88
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (CID 11167060) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1OC.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The InChIKey is RVTNNRIMDKEUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-31-23-12-10-20(15-24(23)32-2)28-16-17-5-7-18(8-6-17)26(30)29-22-14-19(9-11-21(22)27)25-4-3-13-33-25/h3-15,28H,16,27H2,1-2H3,(H,29,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is sourced from PubChem (CID 11167060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).