(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride

C18H21ClN2O4 — CID 119296028

IUPAC(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4.ClH/c19-15(10-13-4-2-1-3-5-13)18(21)20-8-9-22-14-6-7-16-17(11-14)24-12-23-16;/h1-7,11,15H,8-10,12,19H2,(H,20,21);1H/t15-;/m0./s1
InChIKeySZFROYKPPLIMKN-RSAXXLAASA-N
MW364.83 g/mol
LogP1.90
Rot. Bonds7

About (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119296028) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
PubChem CID119296028
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4.ClH/c19-15(10-13-4-2-1-3-5-13)18(21)20-8-9-22-14-6-7-16-17(11-14)24-12-23-16;/h1-7,11,15H,8-10,12,19H2,(H,20,21);1H/t15-;/m0./s1
InChIKeySZFROYKPPLIMKN-RSAXXLAASA-N
XLogP1.90
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 55739563
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 55747263
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119115774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride (CID 119296028) is (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is SZFROYKPPLIMKN-RSAXXLAASA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c19-15(10-13-4-2-1-3-5-13)18(21)20-8-9-22-14-6-7-16-17(11-14)24-12-23-16;/h1-7,11,15H,8-10,12,19H2,(H,20,21);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119296028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).