N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide

C29H39N3OS — CID 10390299

IUPACN'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCC(C)(C)c1cc(CCCNCc2cccc(/N=C(\N)c3cccs3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H39N3OS/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)11-8-14-31-19-21-10-7-12-22(16-21)32-27(30)25-13-9-15-34-25/h7,9-10,12-13,15-18,31,33H,8,11,14,19H2,1-6H3,(H2,30,32)
InChIKeyYNXPHJZTYZMLFR-UHFFFAOYSA-N
MW477.72 g/mol
LogP6.81
Rot. Bonds8

About N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide

N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 10390299) has the molecular formula C29H39N3OS and a molecular weight of 477.72 g/mol. Its IUPAC name is N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide
PubChem CID10390299
Molecular FormulaC29H39N3OS
Molecular Weight477.72 g/mol
Exact Mass477.28
IUPAC NameN'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCC(C)(C)c1cc(CCCNCc2cccc(/N=C(\N)c3cccs3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H39N3OS/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)11-8-14-31-19-21-10-7-12-22(16-21)32-27(30)25-13-9-15-34-25/h7,9-10,12-13,15-18,31,33H,8,11,14,19H2,1-6H3,(H2,30,32)
InChIKeyYNXPHJZTYZMLFR-UHFFFAOYSA-N
XLogP6.81
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
CID 22646267
N'-[3-(2-anilinoethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 67795805
N'-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide;hydrochloride
CID 45260612
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide
CID 18765732
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
N'-[4-[2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 70204881
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 70141681
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 22646421
N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide
CID 145078033

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide (CID 10390299) is N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide is CC(C)(C)c1cc(CCCNCc2cccc(/N=C(\N)c3cccs3)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is YNXPHJZTYZMLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3OS/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)11-8-14-31-19-21-10-7-12-22(16-21)32-27(30)25-13-9-15-34-25/h7,9-10,12-13,15-18,31,33H,8,11,14,19H2,1-6H3,(H2,30,32).
What are the key properties of N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide?
N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 477.72 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 10390299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).