N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide

C19H22N2O5 — CID 86912979

IUPACN-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
SMILESCCOc1cc(NC(=O)CCc2ccccc2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H22N2O5/c1-3-25-17-12-15(16(21(23)24)13-18(17)26-4-2)20-19(22)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeySMZAIKCLWRDFDC-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.96
Rot. Bonds9

About N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide

N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide (PubChem CID 86912979) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
PubChem CID86912979
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
SMILESCCOc1cc(NC(=O)CCc2ccccc2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H22N2O5/c1-3-25-17-12-15(16(21(23)24)13-18(17)26-4-2)20-19(22)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeySMZAIKCLWRDFDC-UHFFFAOYSA-N
XLogP3.96
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
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

N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
CID 18315524
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 78839667
N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]furan-2-carboxamide
CID 1441351
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
2-(1,2-benzoxazol-3-yl)-N-(4,5-diethoxy-2-nitrophenyl)acetamide
CID 86913005
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide
CID 3193321
N-(2-amino-5-chloro-3-nitrophenyl)-3-phenylpropanamide
CID 118727818
N-[4-[3-(4-tert-butylphenyl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 19221311
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443

Frequently Asked Questions

What is the IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide (CID 86912979) is N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide is CCOc1cc(NC(=O)CCc2ccccc2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide?
The InChIKey is SMZAIKCLWRDFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-3-25-17-12-15(16(21(23)24)13-18(17)26-4-2)20-19(22)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22).
What are the key properties of N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide?
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide has a molecular weight of 358.39 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 86912979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).