N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide

C13H26N2O2S2 — CID 142404366

IUPACN-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide
SMILESCCCC(=O)CCC(=O)NCCSSCCNCC
InChIInChI=1S/C13H26N2O2S2/c1-3-5-12(16)6-7-13(17)15-9-11-19-18-10-8-14-4-2/h14H,3-11H2,1-2H3,(H,15,17)
InChIKeyOZTXSZKWPFRZAD-UHFFFAOYSA-N
MW306.50 g/mol
LogP2.24
Rot. Bonds13

About N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide

N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide (PubChem CID 142404366) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide.

Molecular Properties

Compound NameN-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide
PubChem CID142404366
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC NameN-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide
SMILESCCCC(=O)CCC(=O)NCCSSCCNCC
InChIInChI=1S/C13H26N2O2S2/c1-3-5-12(16)6-7-13(17)15-9-11-19-18-10-8-14-4-2/h14H,3-11H2,1-2H3,(H,15,17)
InChIKeyOZTXSZKWPFRZAD-UHFFFAOYSA-N
XLogP2.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
N-[2-(hexyldisulfanyl)ethyl]butanamide
CID 169285624
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]butanediamide
CID 50942114
4-(ethylamino)-N-propylbutanamide
CID 168958611
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119508003
ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
CID 144548033
3-[2-(ethylamino)ethoxy]-N-propylpropanamide
CID 171508192
N-[2-(ethylamino)ethyl]dodecanamide
CID 65426365
N-[5-[2-(ethylamino)ethylamino]pentyl]butanamide;molecular hydrogen
CID 156795142
(5Z,8Z,11Z,14Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14-tetraenamide
CID 87921177
1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea
CID 159485021
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide?
The IUPAC name of N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide (CID 142404366) is N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide.
What is the SMILES notation for N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide?
The canonical SMILES for N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide is CCCC(=O)CCC(=O)NCCSSCCNCC.
What is the InChIKey of N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide?
The InChIKey is OZTXSZKWPFRZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-3-5-12(16)6-7-13(17)15-9-11-19-18-10-8-14-4-2/h14H,3-11H2,1-2H3,(H,15,17).
What are the key properties of N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide?
N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide has a molecular weight of 306.50 g/mol, XLogP of 2.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(ethylamino)ethyldisulfanyl]ethyl]-4-oxoheptanamide is sourced from PubChem (CID 142404366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).