2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride

C12H18ClN3O4 — CID 22491987

IUPAC2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
SMILESCOCCNC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-19-7-6-14-12(16)11(13)8-9-2-4-10(5-3-9)15(17)18;/h2-5,11H,6-8,13H2,1H3,(H,14,16);1H
InChIKeyMTLIYDCGSSOLCT-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.65
Rot. Bonds7

About 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride

2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride (PubChem CID 22491987) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
PubChem CID22491987
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Name2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
SMILESCOCCNC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-19-7-6-14-12(16)11(13)8-9-2-4-10(5-3-9)15(17)18;/h2-5,11H,6-8,13H2,1H3,(H,14,16);1H
InChIKeyMTLIYDCGSSOLCT-UHFFFAOYSA-N
XLogP0.65
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
(2S)-2-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-phenylpropanamide
CID 103795836

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride (CID 22491987) is 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride is COCCNC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride?
The InChIKey is MTLIYDCGSSOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.ClH/c1-19-7-6-14-12(16)11(13)8-9-2-4-10(5-3-9)15(17)18;/h2-5,11H,6-8,13H2,1H3,(H,14,16);1H.
What are the key properties of 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride?
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 22491987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).