2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide

C27H51N3O2S — CID 90392281

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(=O)NC2CCCCCCCCCCCCC2)CCCCC1
InChIInChI=1S/C27H51N3O2S/c28-23-27(17-13-10-14-18-27)21-25(31)29-19-20-33-22-26(32)30-24-15-11-8-6-4-2-1-3-5-7-9-12-16-24/h24H,1-23,28H2,(H,29,31)(H,30,32)
InChIKeyCXJYHXIZCXTFLT-UHFFFAOYSA-N
MW481.79 g/mol
LogP5.70
Rot. Bonds9

About 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide (PubChem CID 90392281) has the molecular formula C27H51N3O2S and a molecular weight of 481.79 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide
PubChem CID90392281
Molecular FormulaC27H51N3O2S
Molecular Weight481.79 g/mol
Exact Mass481.37
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(=O)NC2CCCCCCCCCCCCC2)CCCCC1
InChIInChI=1S/C27H51N3O2S/c28-23-27(17-13-10-14-18-27)21-25(31)29-19-20-33-22-26(32)30-24-15-11-8-6-4-2-1-3-5-7-9-12-16-24/h24H,1-23,28H2,(H,29,31)(H,30,32)
InChIKeyCXJYHXIZCXTFLT-UHFFFAOYSA-N
XLogP5.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.79
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide (CID 90392281) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide is NCC1(CC(=O)NCCSCC(=O)NC2CCCCCCCCCCCCC2)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide?
The InChIKey is CXJYHXIZCXTFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O2S/c28-23-27(17-13-10-14-18-27)21-25(31)29-19-20-33-22-26(32)30-24-15-11-8-6-4-2-1-3-5-7-9-12-16-24/h24H,1-23,28H2,(H,29,31)(H,30,32).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide has a molecular weight of 481.79 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide is sourced from PubChem (CID 90392281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).