N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide

C20H22N2O5 — CID 76861901

IUPACN-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCCOc1ccc(OC)cc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5/c1-3-4-13-27-19-11-10-17(26-2)14-18(19)21-20(23)12-7-15-5-8-16(9-6-15)22(24)25/h5-12,14H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyODUVZLKBRZEOEI-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.43
Rot. Bonds9

About N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide

N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 76861901) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID76861901
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCCOc1ccc(OC)cc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5/c1-3-4-13-27-19-11-10-17(26-2)14-18(19)21-20(23)12-7-15-5-8-16(9-6-15)22(24)25/h5-12,14H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyODUVZLKBRZEOEI-UHFFFAOYSA-N
XLogP4.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
N-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 75618226
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031
(E)-N-(2-butoxy-5-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 35364459
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6043889
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191358
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
(E)-N-(2,5-dimethoxyphenyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110501086
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide (CID 76861901) is N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide is CCCCOc1ccc(OC)cc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ODUVZLKBRZEOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-4-13-27-19-11-10-17(26-2)14-18(19)21-20(23)12-7-15-5-8-16(9-6-15)22(24)25/h5-12,14H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 370.41 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76861901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).