2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide

C15H28N2O2S — CID 129142878

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide
SMILESCCC(=O)CSCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C15H28N2O2S/c1-2-13(18)11-20-9-8-17-14(19)10-15(12-16)6-4-3-5-7-15/h2-12,16H2,1H3,(H,17,19)
InChIKeyXYUDLRXQXUCGSN-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.11
Rot. Bonds9

About 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide (PubChem CID 129142878) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide
PubChem CID129142878
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide
SMILESCCC(=O)CSCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C15H28N2O2S/c1-2-13(18)11-20-9-8-17-14(19)10-15(12-16)6-4-3-5-7-15/h2-12,16H2,1H3,(H,17,19)
InChIKeyXYUDLRXQXUCGSN-UHFFFAOYSA-N
XLogP2.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.11
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-(2-oxobutylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide (CID 129142878) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide is CCC(=O)CSCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide?
The InChIKey is XYUDLRXQXUCGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-2-13(18)11-20-9-8-17-14(19)10-15(12-16)6-4-3-5-7-15/h2-12,16H2,1H3,(H,17,19).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide has a molecular weight of 300.47 g/mol, XLogP of 2.11, 9 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-(2-oxobutylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 129142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).