[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium

C18H25N2OS+ — CID 7263471

IUPAC[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
SMILESCCCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C18H24N2OS/c1-2-3-11-19-13-18(21)20(15-17-10-7-12-22-17)14-16-8-5-4-6-9-16/h4-10,12,19H,2-3,11,13-15H2,1H3/p+1
InChIKeyKWJUEHORDFINFQ-UHFFFAOYSA-O
MW317.48 g/mol
LogP2.64
Rot. Bonds9

About [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium

[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium (PubChem CID 7263471) has the molecular formula C18H25N2OS+ and a molecular weight of 317.48 g/mol. Its IUPAC name is [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium.

Molecular Properties

Compound Name[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
PubChem CID7263471
Molecular FormulaC18H25N2OS+
Molecular Weight317.48 g/mol
Exact Mass317.17
IUPAC Name[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
SMILESCCCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C18H24N2OS/c1-2-3-11-19-13-18(21)20(15-17-10-7-12-22-17)14-16-8-5-4-6-9-16/h4-10,12,19H,2-3,11,13-15H2,1H3/p+1
InChIKeyKWJUEHORDFINFQ-UHFFFAOYSA-O
XLogP2.64
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
CID 7417837
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium
CID 7218416
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7439225
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]pentanamide
CID 7288793
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
CID 4032692
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)hexanamide
CID 3581124
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylbutyl)tetradecanamide
CID 3451505
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)octanamide
CID 4288111
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-phenylbutanamide
CID 3979409
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696
N-benzyl-2-[butyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4562295

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium?
The IUPAC name of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium (CID 7263471) is [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium.
What is the SMILES notation for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium?
The canonical SMILES for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium is CCCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium?
The InChIKey is KWJUEHORDFINFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2OS/c1-2-3-11-19-13-18(21)20(15-17-10-7-12-22-17)14-16-8-5-4-6-9-16/h4-10,12,19H,2-3,11,13-15H2,1H3/p+1.
What are the key properties of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium?
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium has a molecular weight of 317.48 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium is sourced from PubChem (CID 7263471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).