N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide

C20H22N2O6 — CID 7489071

IUPACN-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide
SMILESCOc1ccc(OCC(=O)c2ccc(CCCNC(C)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-14(23)21-11-3-4-15-5-7-16(8-6-15)19(24)13-28-20-10-9-17(27-2)12-18(20)22(25)26/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeyPKUHACPFQBTDDG-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.93
Rot. Bonds10

About N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide

N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide (PubChem CID 7489071) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide
PubChem CID7489071
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide
SMILESCOc1ccc(OCC(=O)c2ccc(CCCNC(C)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-14(23)21-11-3-4-15-5-7-16(8-6-15)19(24)13-28-20-10-9-17(27-2)12-18(20)22(25)26/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeyPKUHACPFQBTDDG-UHFFFAOYSA-N
XLogP2.93
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
CID 8007533
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
1-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8880766
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 36822186
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
CID 7473290
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide?
The IUPAC name of N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide (CID 7489071) is N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide?
The canonical SMILES for N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide is COc1ccc(OCC(=O)c2ccc(CCCNC(C)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide?
The InChIKey is PKUHACPFQBTDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-14(23)21-11-3-4-15-5-7-16(8-6-15)19(24)13-28-20-10-9-17(27-2)12-18(20)22(25)26/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23).
What are the key properties of N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide?
N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide has a molecular weight of 386.40 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide is sourced from PubChem (CID 7489071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).