N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

C22H32N4O2S — CID 134088818

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccs2)N2CCN(CCO)CC2)c1
InChIInChI=1S/C22H32N4O2S/c1-22(2,3)17-6-7-20(28)19(15-17)24-21(23-16-18-5-4-14-29-18)26-10-8-25(9-11-26)12-13-27/h4-7,14-15,27-28H,8-13,16H2,1-3H3,(H,23,24)
InChIKeyMDHYLJMIGXKPQR-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.33
Rot. Bonds5

About N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 134088818) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID134088818
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESCC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccs2)N2CCN(CCO)CC2)c1
InChIInChI=1S/C22H32N4O2S/c1-22(2,3)17-6-7-20(28)19(15-17)24-21(23-16-18-5-4-14-29-18)26-10-8-25(9-11-26)12-13-27/h4-7,14-15,27-28H,8-13,16H2,1-3H3,(H,23,24)
InChIKeyMDHYLJMIGXKPQR-UHFFFAOYSA-N
XLogP3.33
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 134088813
1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 134088801
N-(2-hydroxy-5-phenylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide
CID 134121712
methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate
CID 134091752
N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 134121801
N-ethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955756
N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091721
N'-methyl-N-(2-thiomorpholin-4-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119153511
N-ethyl-4-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111209931
N-(4-tert-butylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 108522878
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 134099585
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(2-hydroxyphenyl)-2-oxoacetamide
CID 108514264

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (CID 134088818) is N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is CC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccs2)N2CCN(CCO)CC2)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is MDHYLJMIGXKPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-22(2,3)17-6-7-20(28)19(15-17)24-21(23-16-18-5-4-14-29-18)26-10-8-25(9-11-26)12-13-27/h4-7,14-15,27-28H,8-13,16H2,1-3H3,(H,23,24).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 416.59 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 134088818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).