4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide

C13H18N2O6 — CID 143819492

IUPAC4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
SMILESCOc1cc(C(C)O)c([N+](=O)[O-])cc1OCCCC(N)=O
InChIInChI=1S/C13H18N2O6/c1-8(16)9-6-11(20-2)12(7-10(9)15(18)19)21-5-3-4-13(14)17/h6-8,16H,3-5H2,1-2H3,(H2,14,17)
InChIKeyRLBONEYIYIWTIX-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.30
Rot. Bonds8

About 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide

4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide (PubChem CID 143819492) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
PubChem CID143819492
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
SMILESCOc1cc(C(C)O)c([N+](=O)[O-])cc1OCCCC(N)=O
InChIInChI=1S/C13H18N2O6/c1-8(16)9-6-11(20-2)12(7-10(9)15(18)19)21-5-3-4-13(14)17/h6-8,16H,3-5H2,1-2H3,(H2,14,17)
InChIKeyRLBONEYIYIWTIX-UHFFFAOYSA-N
XLogP1.30
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
CID 89330290
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide?
The IUPAC name of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide (CID 143819492) is 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide?
The canonical SMILES for 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide is COc1cc(C(C)O)c([N+](=O)[O-])cc1OCCCC(N)=O.
What is the InChIKey of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide?
The InChIKey is RLBONEYIYIWTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8(16)9-6-11(20-2)12(7-10(9)15(18)19)21-5-3-4-13(14)17/h6-8,16H,3-5H2,1-2H3,(H2,14,17).
What are the key properties of 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide?
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide has a molecular weight of 298.30 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide is sourced from PubChem (CID 143819492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).