[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium

C21H31N2OS+ — CID 8718256

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1c(C(C)C)cccc1C(C)C)Cc1cccs1
InChIInChI=1S/C21H30N2OS/c1-6-23(13-17-9-8-12-25-17)14-20(24)22-21-18(15(2)3)10-7-11-19(21)16(4)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,22,24)/p+1
InChIKeyDEMQODHXBVKVGI-UHFFFAOYSA-O
MW359.56 g/mol
LogP4.04
Rot. Bonds8

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8718256) has the molecular formula C21H31N2OS+ and a molecular weight of 359.56 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8718256
Molecular FormulaC21H31N2OS+
Molecular Weight359.56 g/mol
Exact Mass359.22
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1c(C(C)C)cccc1C(C)C)Cc1cccs1
InChIInChI=1S/C21H30N2OS/c1-6-23(13-17-9-8-12-25-17)14-20(24)22-21-18(15(2)3)10-7-11-19(21)16(4)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,22,24)/p+1
InChIKeyDEMQODHXBVKVGI-UHFFFAOYSA-O
XLogP4.04
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
CID 670067
N-(2,6-diethylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 2455483
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 9117396
N-(4-cyanophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 16327913
1-(2,6-Diisopropyl-phenyl)-3-{2-phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethyl}-urea
CID 44297198
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 2440618
2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 2423320
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 2487215
N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 3190318
N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215643
N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215660

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (CID 8718256) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is CC[NH+](CC(=O)Nc1c(C(C)C)cccc1C(C)C)Cc1cccs1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is DEMQODHXBVKVGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2OS/c1-6-23(13-17-9-8-12-25-17)14-20(24)22-21-18(15(2)3)10-7-11-19(21)16(4)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,22,24)/p+1.
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 359.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).