N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C21H24N2O5 — CID 76858235

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C21H24N2O5/c1-3-27-19-11-7-17(15-20(19)28-4-2)13-14-22-21(24)12-8-16-5-9-18(10-6-16)23(25)26/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyZSWNOUDQUKIJEL-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.76
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 76858235) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID76858235
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C21H24N2O5/c1-3-27-19-11-7-17(15-20(19)28-4-2)13-14-22-21(24)12-8-16-5-9-18(10-6-16)23(25)26/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyZSWNOUDQUKIJEL-UHFFFAOYSA-N
XLogP3.76
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 8781311
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 19363502
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246360
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 54498310
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42991733
N-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 75618226

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 76858235) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is CCOc1ccc(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ZSWNOUDQUKIJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-27-19-11-7-17(15-20(19)28-4-2)13-14-22-21(24)12-8-16-5-9-18(10-6-16)23(25)26/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 384.43 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76858235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).