3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C19H20N2O4 — CID 5000698

IUPAC3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCCCCOc1ccccc1C=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c1-2-3-13-25-18-10-5-4-7-15(18)11-12-19(22)20-16-8-6-9-17(14-16)21(23)24/h4-12,14H,2-3,13H2,1H3,(H,20,22)
InChIKeyRIHAGBMDVYRCGR-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.43
Rot. Bonds8

About 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 5000698) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID5000698
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCCCCOc1ccccc1C=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c1-2-3-13-25-18-10-5-4-7-15(18)11-12-19(22)20-16-8-6-9-17(14-16)21(23)24/h4-12,14H,2-3,13H2,1H3,(H,20,22)
InChIKeyRIHAGBMDVYRCGR-UHFFFAOYSA-N
XLogP4.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 45051319
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 963710
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
N-(2-butoxyphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4081938

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 5000698) is 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is CCCCOc1ccccc1C=CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RIHAGBMDVYRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-3-13-25-18-10-5-4-7-15(18)11-12-19(22)20-16-8-6-9-17(14-16)21(23)24/h4-12,14H,2-3,13H2,1H3,(H,20,22).
What are the key properties of 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 340.38 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5000698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).