N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide

C29H38IN3O3S — CID 18765732

IUPACN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide
SMILESCC(C)(C)c1cc(OCC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc(C(C)(C)C)c1O.I
InChIInChI=1S/C29H37N3O3S.HI/c1-28(2,3)22-16-21(17-23(26(22)34)29(4,5)6)35-18-25(33)31-14-13-19-9-11-20(12-10-19)32-27(30)24-8-7-15-36-24;/h7-12,15-17,34H,13-14,18H2,1-6H3,(H2,30,32)(H,31,33);1H
InChIKeyVCBMKGWHDKRPNH-UHFFFAOYSA-N
MW635.61 g/mol
LogP6.44
Rot. Bonds8

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide (PubChem CID 18765732) has the molecular formula C29H38IN3O3S and a molecular weight of 635.61 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide
PubChem CID18765732
Molecular FormulaC29H38IN3O3S
Molecular Weight635.61 g/mol
Exact Mass635.17
IUPAC NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide
SMILESCC(C)(C)c1cc(OCC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc(C(C)(C)C)c1O.I
InChIInChI=1S/C29H37N3O3S.HI/c1-28(2,3)22-16-21(17-23(26(22)34)29(4,5)6)35-18-25(33)31-14-13-19-9-11-20(12-10-19)32-27(30)24-8-7-15-36-24;/h7-12,15-17,34H,13-14,18H2,1-6H3,(H2,30,32)(H,31,33);1H
InChIKeyVCBMKGWHDKRPNH-UHFFFAOYSA-N
XLogP6.44
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide?
The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide (CID 18765732) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide?
The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide is CC(C)(C)c1cc(OCC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc(C(C)(C)C)c1O.I.
What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide?
The InChIKey is VCBMKGWHDKRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S.HI/c1-28(2,3)22-16-21(17-23(26(22)34)29(4,5)6)35-18-25(33)31-14-13-19-9-11-20(12-10-19)32-27(30)24-8-7-15-36-24;/h7-12,15-17,34H,13-14,18H2,1-6H3,(H2,30,32)(H,31,33);1H.
What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide?
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide has a molecular weight of 635.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide is sourced from PubChem (CID 18765732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).