N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride

C20H25ClN2O2S2 — CID 119527747

IUPACN-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
SMILESCl.NC(CNC(=O)COc1ccc(C2SCCCS2)cc1)c1ccccc1
InChIInChI=1S/C20H24N2O2S2.ClH/c21-18(15-5-2-1-3-6-15)13-22-19(23)14-24-17-9-7-16(8-10-17)20-25-11-4-12-26-20;/h1-3,5-10,18,20H,4,11-14,21H2,(H,22,23);1H
InChIKeyHUUVXRKCVAOSEF-UHFFFAOYSA-N
MW425.02 g/mol
LogP4.17
Rot. Bonds7

About N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride

N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride (PubChem CID 119527747) has the molecular formula C20H25ClN2O2S2 and a molecular weight of 425.02 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
PubChem CID119527747
Molecular FormulaC20H25ClN2O2S2
Molecular Weight425.02 g/mol
Exact Mass424.10
IUPAC NameN-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
SMILESCl.NC(CNC(=O)COc1ccc(C2SCCCS2)cc1)c1ccccc1
InChIInChI=1S/C20H24N2O2S2.ClH/c21-18(15-5-2-1-3-6-15)13-22-19(23)14-24-17-9-7-16(8-10-17)20-25-11-4-12-26-20;/h1-3,5-10,18,20H,4,11-14,21H2,(H,22,23);1H
InChIKeyHUUVXRKCVAOSEF-UHFFFAOYSA-N
XLogP4.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
N-(2-amino-2-phenylethyl)-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 119528609
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 51218811
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(N-methylanilino)ethyl]acetamide
CID 25395818
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
N-(2-amino-1-cyclopropylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119613592
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
N-(2-amino-2-phenylethyl)-2-(cyclopropylmethoxy)acetamide;hydrochloride
CID 119529587
(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 119361444
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119460626

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride (CID 119527747) is N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride is Cl.NC(CNC(=O)COc1ccc(C2SCCCS2)cc1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride?
The InChIKey is HUUVXRKCVAOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2.ClH/c21-18(15-5-2-1-3-6-15)13-22-19(23)14-24-17-9-7-16(8-10-17)20-25-11-4-12-26-20;/h1-3,5-10,18,20H,4,11-14,21H2,(H,22,23);1H.
What are the key properties of N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride?
N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride has a molecular weight of 425.02 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 119527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).