2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate

C20H31NO2S — CID 3025264

IUPAC2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate
SMILESCC(C)N(CCOC(=O)C(c1cccs1)C1C=CCCC1)C(C)C
InChIInChI=1S/C20H31NO2S/c1-15(2)21(16(3)4)12-13-23-20(22)19(18-11-8-14-24-18)17-9-6-5-7-10-17/h6,8-9,11,14-17,19H,5,7,10,12-13H2,1-4H3
InChIKeyQTMYUJVVJGBKNX-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.85
Rot. Bonds8

About 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate

2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate (PubChem CID 3025264) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate
PubChem CID3025264
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Name2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate
SMILESCC(C)N(CCOC(=O)C(c1cccs1)C1C=CCCC1)C(C)C
InChIInChI=1S/C20H31NO2S/c1-15(2)21(16(3)4)12-13-23-20(22)19(18-11-8-14-24-18)17-9-6-5-7-10-17/h6,8-9,11,14-17,19H,5,7,10,12-13H2,1-4H3
InChIKeyQTMYUJVVJGBKNX-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(1S)-cyclohex-2-en-1-yl]-thiophen-2-ylmethanol
CID 24809226
2-amino-N-cyclopentyl-N-(2-hydroxyethyl)-2-thiophen-2-ylacetamide
CID 115286756
methyl 2-cyclohexyl-2-thiophen-2-ylacetate
CID 6453195
cyclobutyl 2-amino-2-thiophen-2-ylacetate
CID 115285077
N-(1-thiophen-2-ylpropyl)cyclohex-2-en-1-amine
CID 115893597
(3-methylcyclohexyl)methyl 2-amino-2-thiophen-2-ylacetate
CID 114197190
2-amino-N-(1-thiophen-2-ylethyl)cyclopentane-1-carboxamide
CID 64822918
2-amino-N-(cyclobutylmethyl)-N-ethyl-2-thiophen-2-ylacetamide
CID 107398508
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454
[2-[3-[di(propan-2-yl)amino]-1-thiophen-2-ylpropyl]phenyl]methanol
CID 54331885
N-[2-[di(propan-2-yl)amino]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55451031
(3S)-N-[2-[di(propan-2-yl)amino]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30783507

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate (CID 3025264) is 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate is CC(C)N(CCOC(=O)C(c1cccs1)C1C=CCCC1)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate?
The InChIKey is QTMYUJVVJGBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-15(2)21(16(3)4)12-13-23-20(22)19(18-11-8-14-24-18)17-9-6-5-7-10-17/h6,8-9,11,14-17,19H,5,7,10,12-13H2,1-4H3.
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate?
2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate has a molecular weight of 349.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 2-cyclohex-2-en-1-yl-2-thiophen-2-ylacetate is sourced from PubChem (CID 3025264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).