2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C16H20N2O3 — CID 4165571

IUPAC2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=C(C#N)C(N)=O)cc1OC
InChIInChI=1S/C16H20N2O3/c1-3-4-5-8-21-14-7-6-12(10-15(14)20-2)9-13(11-17)16(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H2,18,19)
InChIKeyQDXXIFKOCACFQM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.66
Rot. Bonds8

About 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 4165571) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID4165571
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=C(C#N)C(N)=O)cc1OC
InChIInChI=1S/C16H20N2O3/c1-3-4-5-8-21-14-7-6-12(10-15(14)20-2)9-13(11-17)16(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H2,18,19)
InChIKeyQDXXIFKOCACFQM-UHFFFAOYSA-N
XLogP2.66
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 4165571) is 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=C(C#N)C(N)=O)cc1OC.
What is the InChIKey of 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is QDXXIFKOCACFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-5-8-21-14-7-6-12(10-15(14)20-2)9-13(11-17)16(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H2,18,19).
What are the key properties of 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4165571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).