N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide

C22H31N3OS — CID 134088813

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
SMILESCC1CCCCN1/C(=N\Cc1cccs1)Nc1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C22H31N3OS/c1-16-8-5-6-12-25(16)21(23-15-18-9-7-13-27-18)24-19-14-17(22(2,3)4)10-11-20(19)26/h7,9-11,13-14,16,26H,5-6,8,12,15H2,1-4H3,(H,23,24)
InChIKeyZOHXQCNYAJGZLG-UHFFFAOYSA-N
MW385.58 g/mol
LogP5.59
Rot. Bonds3

About N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide

N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide (PubChem CID 134088813) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
PubChem CID134088813
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
SMILESCC1CCCCN1/C(=N\Cc1cccs1)Nc1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C22H31N3OS/c1-16-8-5-6-12-25(16)21(23-15-18-9-7-13-27-18)24-19-14-17(22(2,3)4)10-11-20(19)26/h7,9-11,13-14,16,26H,5-6,8,12,15H2,1-4H3,(H,23,24)
InChIKeyZOHXQCNYAJGZLG-UHFFFAOYSA-N
XLogP5.59
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 134088818
N'-(3-ethoxypropyl)-N-(2-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 134091636
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 134099585
methyl 3-[[C-(3,5-dimethylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)carbonimidoyl]amino]-4-hydroxybenzoate
CID 134091752
N-ethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955756
N-ethyl-4-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111209931
N-(5-tert-butyl-2-hydroxyphenyl)-N'-cyclohexyl-3,5-dimethylpiperazine-1-carboximidamide
CID 134099665
N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide
CID 134099549
N'-(3-amino-2,2-dimethylpropyl)-2-methyl-N-pyridin-3-ylpiperidine-1-carboximidamide
CID 134088937
N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-2-methylpiperidine-1-carboximidamide
CID 134121906
2-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 36899945
N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091721

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide (CID 134088813) is N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide is CC1CCCCN1/C(=N\Cc1cccs1)Nc1cc(C(C)(C)C)ccc1O.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide?
The InChIKey is ZOHXQCNYAJGZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-16-8-5-6-12-25(16)21(23-15-18-9-7-13-27-18)24-19-14-17(22(2,3)4)10-11-20(19)26/h7,9-11,13-14,16,26H,5-6,8,12,15H2,1-4H3,(H,23,24).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide?
N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide has a molecular weight of 385.58 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 134088813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).