N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide

C19H32N2O3S2 — CID 121265091

IUPACN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C19H32N2O3S2/c1-18(2,23-5)11-14-24-19(3,4)10-13-20-16(22)9-15-25-26-17-8-6-7-12-21-17/h6-8,12H,9-11,13-15H2,1-5H3,(H,20,22)
InChIKeyZEABHXAREDXQHR-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.33
Rot. Bonds13

About N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 121265091) has the molecular formula C19H32N2O3S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID121265091
Molecular FormulaC19H32N2O3S2
Molecular Weight400.61 g/mol
Exact Mass400.19
IUPAC NameN-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C19H32N2O3S2/c1-18(2,23-5)11-14-24-19(3,4)10-13-20-16(22)9-15-25-26-17-8-6-7-12-21-17/h6-8,12H,9-11,13-15H2,1-5H3,(H,20,22)
InChIKeyZEABHXAREDXQHR-UHFFFAOYSA-N
XLogP4.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 121265091) is N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide is COC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc1ccccn1.
What is the InChIKey of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is ZEABHXAREDXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S2/c1-18(2,23-5)11-14-24-19(3,4)10-13-20-16(22)9-15-25-26-17-8-6-7-12-21-17/h6-8,12H,9-11,13-15H2,1-5H3,(H,20,22).
What are the key properties of N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 400.61 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 121265091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).