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

C17H23N2OS+ — CID 7417837

IUPAC[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
SMILESCCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C17H22N2OS/c1-2-10-18-12-17(20)19(14-16-9-6-11-21-16)13-15-7-4-3-5-8-15/h3-9,11,18H,2,10,12-14H2,1H3/p+1
InChIKeyWRGGAUSOAGCECE-UHFFFAOYSA-O
MW303.45 g/mol
LogP2.25
Rot. Bonds8

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

[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium (PubChem CID 7417837) has the molecular formula C17H23N2OS+ and a molecular weight of 303.45 g/mol. Its IUPAC name is [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium.

Molecular Properties

Compound Name[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
PubChem CID7417837
Molecular FormulaC17H23N2OS+
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC Name[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
SMILESCCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C17H22N2OS/c1-2-10-18-12-17(20)19(14-16-9-6-11-21-16)13-15-7-4-3-5-8-15/h3-9,11,18H,2,10,12-14H2,1H3/p+1
InChIKeyWRGGAUSOAGCECE-UHFFFAOYSA-O
XLogP2.25
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.25
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]-butylazanium
CID 7263471
[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-propylcyclopropanecarboxamide
CID 4017696
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-butan-2-yl-2-chloropropanamide
CID 42777569
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-(2-methylbutyl)tetradecanamide
CID 3451505
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-phenylbutanamide
CID 3979409

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium?
The IUPAC name of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium (CID 7417837) is [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium.
What is the SMILES notation for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium?
The canonical SMILES for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium is CCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium?
The InChIKey is WRGGAUSOAGCECE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2OS/c1-2-10-18-12-17(20)19(14-16-9-6-11-21-16)13-15-7-4-3-5-8-15/h3-9,11,18H,2,10,12-14H2,1H3/p+1.
What are the key properties of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium?
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium has a molecular weight of 303.45 g/mol, XLogP of 2.25, 8 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]-propylazanium is sourced from PubChem (CID 7417837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).