[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

C17H26N3O2S+ — CID 8910747

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NCCSCc1ccccc1)CC(=O)NC1CC1
InChIInChI=1S/C17H25N3O2S/c1-20(12-17(22)19-15-7-8-15)11-16(21)18-9-10-23-13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyLDILIDGUVLFKIV-UHFFFAOYSA-O
MW336.48 g/mol
LogP-0.17
Rot. Bonds10

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 8910747) has the molecular formula C17H26N3O2S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID8910747
Molecular FormulaC17H26N3O2S+
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NCCSCc1ccccc1)CC(=O)NC1CC1
InChIInChI=1S/C17H25N3O2S/c1-20(12-17(22)19-15-7-8-15)11-16(21)18-9-10-23-13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyLDILIDGUVLFKIV-UHFFFAOYSA-O
XLogP-0.17
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-N-propylpropanamide
CID 8797529
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8911616
N-cyclopropyl-2-phenylacetamide
CID 5175687
methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8754615
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9053607
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(E)-3-phenylprop-2-enyl]azanium
CID 8909754
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302760
2-benzylsulfanyl-N-(2-cyclopentylsulfanylethyl)acetamide
CID 94101603
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 8910070
N-(4-benzylsulfanylbutyl)cyclopropanamine
CID 62584452
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8816554

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 8910747) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NCCSCc1ccccc1)CC(=O)NC1CC1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is LDILIDGUVLFKIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2S/c1-20(12-17(22)19-15-7-8-15)11-16(21)18-9-10-23-13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,18,21)(H,19,22)/p+1.
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 336.48 g/mol, XLogP of -0.17, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8910747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).