N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide

C13H18N2O5 — CID 103877226

IUPACN-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
SMILESCOCC(O)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-20-9-12(16)6-7-14-13(17)8-10-2-4-11(5-3-10)15(18)19/h2-5,12,16H,6-9H2,1H3,(H,14,17)
InChIKeyPTXSTGMSHJHPLJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.65
Rot. Bonds8

About N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide

N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide (PubChem CID 103877226) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
PubChem CID103877226
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
SMILESCOCC(O)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-20-9-12(16)6-7-14-13(17)8-10-2-4-11(5-3-10)15(18)19/h2-5,12,16H,6-9H2,1H3,(H,14,17)
InChIKeyPTXSTGMSHJHPLJ-UHFFFAOYSA-N
XLogP0.65
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
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

1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
N-(3-hydroxypentyl)-2-(4-nitrophenoxy)acetamide
CID 115703818
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide (CID 103877226) is N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide is COCC(O)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide?
The InChIKey is PTXSTGMSHJHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-20-9-12(16)6-7-14-13(17)8-10-2-4-11(5-3-10)15(18)19/h2-5,12,16H,6-9H2,1H3,(H,14,17).
What are the key properties of N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide?
N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide has a molecular weight of 282.30 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 103877226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).