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

C13H25N3O2S — CID 166927562

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(N)=O)CCCCC1
InChIInChI=1S/C13H25N3O2S/c14-10-13(4-2-1-3-5-13)8-12(18)16-6-7-19-9-11(15)17/h1-10,14H2,(H2,15,17)(H,16,18)
InChIKeyFPQWFERILMPZLY-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.62
Rot. Bonds8

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

2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide (PubChem CID 166927562) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide
PubChem CID166927562
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(N)=O)CCCCC1
InChIInChI=1S/C13H25N3O2S/c14-10-13(4-2-1-3-5-13)8-12(18)16-6-7-19-9-11(15)17/h1-10,14H2,(H2,15,17)(H,16,18)
InChIKeyFPQWFERILMPZLY-UHFFFAOYSA-N
XLogP0.62
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.62
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-amino-2-oxoethyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide (CID 166927562) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide is NCC1(CC(=O)NCCSCC(N)=O)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide?
The InChIKey is FPQWFERILMPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c14-10-13(4-2-1-3-5-13)8-12(18)16-6-7-19-9-11(15)17/h1-10,14H2,(H2,15,17)(H,16,18).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide has a molecular weight of 287.43 g/mol, XLogP of 0.62, 8 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-amino-2-oxoethyl)sulfanylethyl]acetamide is sourced from PubChem (CID 166927562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).