N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride

C26H32ClN3O2S — CID 18765715

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 18765715) has the molecular formula C26H32ClN3O2S and a molecular weight of 486.08 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride
• PubChem CID: 18765715
• Molecular Formula: C26H32ClN3O2S
• Molecular Weight: 486.08 g/mol
• Exact Mass: 485.19
• IUPAC Name: N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride
• SMILES: CC(C)c1cc(C(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)c(O)c(C(C)C)c1.Cl
• InChI: InChI=1S/C26H31N3O2S.ClH/c1-16(2)19-14-21(17(3)4)24(30)22(15-19)26(31)28-12-11-18-7-9-20(10-8-18)29-25(27)23-6-5-13-32-23;/h5-10,13-17,30H,11-12H2,1-4H3,(H2,27,29)(H,28,31);1H
• InChIKey: QUABKUSIBGNIRR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 87.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.08
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride (CID 18765715) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride is CC(C)c1cc(C(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)c(O)c(C(C)C)c1.Cl.

What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride?

The InChIKey is QUABKUSIBGNIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.ClH/c1-16(2)19-14-21(17(3)4)24(30)22(15-19)26(31)28-12-11-18-7-9-20(10-8-18)29-25(27)23-6-5-13-32-23;/h5-10,13-17,30H,11-12H2,1-4H3,(H2,27,29)(H,28,31);1H.

What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride?

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 486.08 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 18765715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).