5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one

C19H22N2OS — CID 2742066

IUPAC5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
SMILESCN(C)c1ccc(C2CC(=O)C=C(NCc3cccs3)C2)cc1
InChIInChI=1S/C19H22N2OS/c1-21(2)17-7-5-14(6-8-17)15-10-16(12-18(22)11-15)20-13-19-4-3-9-23-19/h3-9,12,15,20H,10-11,13H2,1-2H3
InChIKeyIPACRZVKPHKGTH-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.93
Rot. Bonds5

About 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one

5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one (PubChem CID 2742066) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
PubChem CID2742066
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
SMILESCN(C)c1ccc(C2CC(=O)C=C(NCc3cccs3)C2)cc1
InChIInChI=1S/C19H22N2OS/c1-21(2)17-7-5-14(6-8-17)15-10-16(12-18(22)11-15)20-13-19-4-3-9-23-19/h3-9,12,15,20H,10-11,13H2,1-2H3
InChIKeyIPACRZVKPHKGTH-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
CID 4915811
3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one
CID 10944699
4-[1,3-bis(thiophen-2-ylmethyl)imidazolidin-2-yl]-N,N-dimethylaniline
CID 11760772
1,1-dimethyl-2-(thiophen-2-ylmethyl)hydrazine
CID 83007030
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
4-N,4-N-dimethyl-1-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 43778754
4-(dimethylamino)-N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-thiophen-2-ylpropan-2-yl]benzamide
CID 69375247
3-(1-thiophen-2-ylpropan-2-ylamino)pyrrolidine-2,5-dione
CID 63291448
1-[(2S)-2-cyclopropyl-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
CID 94909098
N,N,2-trimethyl-2-(thiophen-2-ylmethylamino)propanamide
CID 115618443
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136673401
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 41398323

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one (CID 2742066) is 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one is CN(C)c1ccc(C2CC(=O)C=C(NCc3cccs3)C2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
The InChIKey is IPACRZVKPHKGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-21(2)17-7-5-14(6-8-17)15-10-16(12-18(22)11-15)20-13-19-4-3-9-23-19/h3-9,12,15,20H,10-11,13H2,1-2H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one has a molecular weight of 326.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 2742066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).