N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide

C20H40N2O2S — CID 123231701

IUPACN-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide
SMILESCCCCCCCCN(CCC=O)CCC(=O)NCCSC(C)(C)C
InChIInChI=1S/C20H40N2O2S/c1-5-6-7-8-9-10-14-22(15-11-17-23)16-12-19(24)21-13-18-25-20(2,3)4/h17H,5-16,18H2,1-4H3,(H,21,24)
InChIKeyPKEMVRWXQIWOGD-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.28
Rot. Bonds16

About N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide

N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide (PubChem CID 123231701) has the molecular formula C20H40N2O2S and a molecular weight of 372.62 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide
PubChem CID123231701
Molecular FormulaC20H40N2O2S
Molecular Weight372.62 g/mol
Exact Mass372.28
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide
SMILESCCCCCCCCN(CCC=O)CCC(=O)NCCSC(C)(C)C
InChIInChI=1S/C20H40N2O2S/c1-5-6-7-8-9-10-14-22(15-11-17-23)16-12-19(24)21-13-18-25-20(2,3)4/h17H,5-16,18H2,1-4H3,(H,21,24)
InChIKeyPKEMVRWXQIWOGD-UHFFFAOYSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
N-[2-[2-(hexadecanoylamino)ethyl-[2-(4-oxobutanoylamino)ethyl]amino]ethyl]hexadecanamide
CID 58422822
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-octylamino]propanamide
CID 101430189
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide (CID 123231701) is N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide is CCCCCCCCN(CCC=O)CCC(=O)NCCSC(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide?
The InChIKey is PKEMVRWXQIWOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O2S/c1-5-6-7-8-9-10-14-22(15-11-17-23)16-12-19(24)21-13-18-25-20(2,3)4/h17H,5-16,18H2,1-4H3,(H,21,24).
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide?
N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide has a molecular weight of 372.62 g/mol, XLogP of 4.28, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-3-[octyl(3-oxopropyl)amino]propanamide is sourced from PubChem (CID 123231701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).