2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide

C14H27N3O2S — CID 137483160

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide
SMILESNCC1(CC(=O)NCCCSCC(N)=O)CCCCC1
InChIInChI=1S/C14H27N3O2S/c15-11-14(5-2-1-3-6-14)9-13(19)17-7-4-8-20-10-12(16)18/h1-11,15H2,(H2,16,18)(H,17,19)
InChIKeyPIDJULYJALHBBV-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.01
Rot. Bonds9

About 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide (PubChem CID 137483160) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide
PubChem CID137483160
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide
SMILESNCC1(CC(=O)NCCCSCC(N)=O)CCCCC1
InChIInChI=1S/C14H27N3O2S/c15-11-14(5-2-1-3-6-14)9-13(19)17-7-4-8-20-10-12(16)18/h1-11,15H2,(H2,16,18)(H,17,19)
InChIKeyPIDJULYJALHBBV-UHFFFAOYSA-N
XLogP1.01
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide (CID 137483160) is 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide is NCC1(CC(=O)NCCCSCC(N)=O)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide?
The InChIKey is PIDJULYJALHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c15-11-14(5-2-1-3-6-14)9-13(19)17-7-4-8-20-10-12(16)18/h1-11,15H2,(H2,16,18)(H,17,19).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide has a molecular weight of 301.46 g/mol, XLogP of 1.01, 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-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 137483160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).