2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride

C12H18ClN3O4 — CID 120987128

IUPAC2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)NCCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-19-8-11(13)12(16)14-7-6-9-2-4-10(5-3-9)15(17)18;/h2-5,11H,6-8,13H2,1H3,(H,14,16);1H
InChIKeyXQIJYPISCPBLJL-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.65
Rot. Bonds7

About 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride

2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride (PubChem CID 120987128) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
PubChem CID120987128
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Name2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)NCCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-19-8-11(13)12(16)14-7-6-9-2-4-10(5-3-9)15(17)18;/h2-5,11H,6-8,13H2,1H3,(H,14,16);1H
InChIKeyXQIJYPISCPBLJL-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
N-[2-(4-acetamidophenyl)ethyl]-2-amino-3-methoxypropanamide
CID 120989107
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81088412
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride (CID 120987128) is 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride is COCC(N)C(=O)NCCc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride?
The InChIKey is XQIJYPISCPBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.ClH/c1-19-8-11(13)12(16)14-7-6-9-2-4-10(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-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride?
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]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-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 120987128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).