3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride

C15H23ClN2O3S — CID 120608067

IUPAC3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
SMILESCCN(C(=O)CCc1ccccc1N)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-17(13-9-10-21(19,20)11-13)15(18)8-7-12-5-3-4-6-14(12)16;/h3-6,13H,2,7-11,16H2,1H3;1H
InChIKeyIIHDSEKMVIHUOQ-UHFFFAOYSA-N
MW346.88 g/mol
LogP1.66
Rot. Bonds5

About 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride

3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride (PubChem CID 120608067) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
PubChem CID120608067
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
SMILESCCN(C(=O)CCc1ccccc1N)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-17(13-9-10-21(19,20)11-13)15(18)8-7-12-5-3-4-6-14(12)16;/h3-6,13H,2,7-11,16H2,1H3;1H
InChIKeyIIHDSEKMVIHUOQ-UHFFFAOYSA-N
XLogP1.66
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-cyclopentyl-N-ethylpropanamide
CID 43541570
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368122
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113118428
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 8890878
3-(2-aminophenyl)-N-cyclopropyl-N-[(4-ethylphenyl)methyl]propanamide
CID 120608816
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169398
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690842
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride (CID 120608067) is 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride is CCN(C(=O)CCc1ccccc1N)C1CCS(=O)(=O)C1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride?
The InChIKey is IIHDSEKMVIHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-2-17(13-9-10-21(19,20)11-13)15(18)8-7-12-5-3-4-6-14(12)16;/h3-6,13H,2,7-11,16H2,1H3;1H.
What are the key properties of 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride?
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride is sourced from PubChem (CID 120608067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).