2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide

C28H52N2O2S — CID 90392294

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(=O)CC2CCCCCCCCCCCCC2)CCCCC1
InChIInChI=1S/C28H52N2O2S/c29-24-28(17-13-10-14-18-28)22-27(32)30-19-20-33-23-26(31)21-25-15-11-8-6-4-2-1-3-5-7-9-12-16-25/h25H,1-24,29H2,(H,30,32)
InChIKeyGRDZOCSPOGEARW-UHFFFAOYSA-N
MW480.80 g/mol
LogP6.80
Rot. Bonds10

About 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide (PubChem CID 90392294) has the molecular formula C28H52N2O2S and a molecular weight of 480.80 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide
PubChem CID90392294
Molecular FormulaC28H52N2O2S
Molecular Weight480.80 g/mol
Exact Mass480.37
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(=O)CC2CCCCCCCCCCCCC2)CCCCC1
InChIInChI=1S/C28H52N2O2S/c29-24-28(17-13-10-14-18-28)22-27(32)30-19-20-33-23-26(31)21-25-15-11-8-6-4-2-1-3-5-7-9-12-16-25/h25H,1-24,29H2,(H,30,32)
InChIKeyGRDZOCSPOGEARW-UHFFFAOYSA-N
XLogP6.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 56.80
H-Bond Donors ≤ 52
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-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide (CID 90392294) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide is NCC1(CC(=O)NCCSCC(=O)CC2CCCCCCCCCCCCC2)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide?
The InChIKey is GRDZOCSPOGEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O2S/c29-24-28(17-13-10-14-18-28)22-27(32)30-19-20-33-23-26(31)21-25-15-11-8-6-4-2-1-3-5-7-9-12-16-25/h25H,1-24,29H2,(H,30,32).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide has a molecular weight of 480.80 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide is sourced from PubChem (CID 90392294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).