N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine

C32H44N2S — CID 155535364

IUPACN-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine
SMILESCN(Cc1cc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(C)(C)C)cc2)s1)CC1CCNCC1
InChIInChI=1S/C32H44N2S/c1-31(2,3)26-12-8-24(9-13-26)29-20-28(22-34(7)21-23-16-18-33-19-17-23)35-30(29)25-10-14-27(15-11-25)32(4,5)6/h8-15,20,23,33H,16-19,21-22H2,1-7H3
InChIKeyMCYNRCDFDUTVIL-UHFFFAOYSA-N
MW488.79 g/mol
LogP8.11
Rot. Bonds6

About N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine

N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine (PubChem CID 155535364) has the molecular formula C32H44N2S and a molecular weight of 488.79 g/mol. Its IUPAC name is N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine
PubChem CID155535364
Molecular FormulaC32H44N2S
Molecular Weight488.79 g/mol
Exact Mass488.32
IUPAC NameN-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine
SMILESCN(Cc1cc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(C)(C)C)cc2)s1)CC1CCNCC1
InChIInChI=1S/C32H44N2S/c1-31(2,3)26-12-8-24(9-13-26)29-20-28(22-34(7)21-23-16-18-33-19-17-23)35-30(29)25-10-14-27(15-11-25)32(4,5)6/h8-15,20,23,33H,16-19,21-22H2,1-7H3
InChIKeyMCYNRCDFDUTVIL-UHFFFAOYSA-N
XLogP8.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine (CID 155535364) is N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine is CN(Cc1cc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(C)(C)C)cc2)s1)CC1CCNCC1.
What is the InChIKey of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine?
The InChIKey is MCYNRCDFDUTVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2S/c1-31(2,3)26-12-8-24(9-13-26)29-20-28(22-34(7)21-23-16-18-33-19-17-23)35-30(29)25-10-14-27(15-11-25)32(4,5)6/h8-15,20,23,33H,16-19,21-22H2,1-7H3.
What are the key properties of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine?
N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine has a molecular weight of 488.79 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-N-methyl-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 155535364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).