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

C14H27N3O2S — CID 71071932

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide
SMILESCNC(=O)CSCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C14H27N3O2S/c1-16-13(19)10-20-8-7-17-12(18)9-14(11-15)5-3-2-4-6-14/h2-11,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyBYCIYXZJSYFLAW-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.88
Rot. Bonds8

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

2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide (PubChem CID 71071932) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide
PubChem CID71071932
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide
SMILESCNC(=O)CSCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C14H27N3O2S/c1-16-13(19)10-20-8-7-17-12(18)9-14(11-15)5-3-2-4-6-14/h2-11,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyBYCIYXZJSYFLAW-UHFFFAOYSA-N
XLogP0.88
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.88
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-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide (CID 71071932) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide is CNC(=O)CSCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide?
The InChIKey is BYCIYXZJSYFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-16-13(19)10-20-8-7-17-12(18)9-14(11-15)5-3-2-4-6-14/h2-11,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide has a molecular weight of 301.46 g/mol, XLogP of 0.88, 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-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide is sourced from PubChem (CID 71071932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).