[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium

C18H25N2O2S+ — CID 7296842

IUPAC[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium
SMILESCOCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C18H24N2O2S/c1-15-8-9-17(23-15)14-20(13-16-6-4-3-5-7-16)18(21)12-19-10-11-22-2/h3-9,19H,10-14H2,1-2H3/p+1
InChIKeyAIIHCHHEOILUCE-UHFFFAOYSA-O
MW333.48 g/mol
LogP1.80
Rot. Bonds9

About [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium

[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium (PubChem CID 7296842) has the molecular formula C18H25N2O2S+ and a molecular weight of 333.48 g/mol. Its IUPAC name is [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium
PubChem CID7296842
Molecular FormulaC18H25N2O2S+
Molecular Weight333.48 g/mol
Exact Mass333.16
IUPAC Name[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium
SMILESCOCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C18H24N2O2S/c1-15-8-9-17(23-15)14-20(13-16-6-4-3-5-7-16)18(21)12-19-10-11-22-2/h3-9,19H,10-14H2,1-2H3/p+1
InChIKeyAIIHCHHEOILUCE-UHFFFAOYSA-O
XLogP1.80
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methoxyethyl)benzamide
CID 5025921
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 4543509
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 3354820
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3550136
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4239612
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4315709
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 4527836
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
CID 7417837
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 4643805
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propylbenzamide
CID 4562145
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 3388863
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium?
The IUPAC name of [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium (CID 7296842) is [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium.
What is the SMILES notation for [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium?
The canonical SMILES for [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium is COCC[NH2+]CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1.
What is the InChIKey of [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium?
The InChIKey is AIIHCHHEOILUCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O2S/c1-15-8-9-17(23-15)14-20(13-16-6-4-3-5-7-16)18(21)12-19-10-11-22-2/h3-9,19H,10-14H2,1-2H3/p+1.
What are the key properties of [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium?
[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium has a molecular weight of 333.48 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 7296842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).