2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride

C13H19ClN2O2S2 — CID 120983933

IUPAC2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
SMILESCOCC(N)C(=O)Nc1cccc(C2SCCS2)c1.Cl
InChIInChI=1S/C13H18N2O2S2.ClH/c1-17-8-11(14)12(16)15-10-4-2-3-9(7-10)13-18-5-6-19-13;/h2-4,7,11,13H,5-6,8,14H2,1H3,(H,15,16);1H
InChIKeyZHZDKOBEBSDMIK-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride

2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride (PubChem CID 120983933) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
PubChem CID120983933
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
SMILESCOCC(N)C(=O)Nc1cccc(C2SCCS2)c1.Cl
InChIInChI=1S/C13H18N2O2S2.ClH/c1-17-8-11(14)12(16)15-10-4-2-3-9(7-10)13-18-5-6-19-13;/h2-4,7,11,13H,5-6,8,14H2,1H3,(H,15,16);1H
InChIKeyZHZDKOBEBSDMIK-UHFFFAOYSA-N
XLogP2.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119692131
N-(3-acetamidophenyl)-2-amino-3-methoxypropanamide;hydrochloride
CID 120983461
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
CID 119692147
2-amino-3-methoxy-N-[3-(2-methoxypropanoylamino)phenyl]propanamide;hydrochloride
CID 120987592
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
CID 78811150
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(oxan-4-yl)acetamide
CID 120784582
2-amino-N-[3-(methanesulfonamido)phenyl]-3-methoxypropanamide
CID 81088623
2-amino-3-methoxy-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 120987551
2-amino-N-(3,4-dimethylphenyl)-3-methoxypropanamide
CID 81081537
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
CID 97253577
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride (CID 120983933) is 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride is COCC(N)C(=O)Nc1cccc(C2SCCS2)c1.Cl.
What is the InChIKey of 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride?
The InChIKey is ZHZDKOBEBSDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2.ClH/c1-17-8-11(14)12(16)15-10-4-2-3-9(7-10)13-18-5-6-19-13;/h2-4,7,11,13H,5-6,8,14H2,1H3,(H,15,16);1H.
What are the key properties of 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride?
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride is sourced from PubChem (CID 120983933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).