3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide

C17H22N2O2 — CID 3986173

IUPAC3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
SMILESCCCCOc1ccccc1C=C(C#N)C(=O)NCCC
InChIInChI=1S/C17H22N2O2/c1-3-5-11-21-16-9-7-6-8-14(16)12-15(13-18)17(20)19-10-4-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyOSYOJVPIBKVWHP-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.30
Rot. Bonds8

About 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide

3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide (PubChem CID 3986173) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
PubChem CID3986173
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
SMILESCCCCOc1ccccc1C=C(C#N)C(=O)NCCC
InChIInChI=1S/C17H22N2O2/c1-3-5-11-21-16-9-7-6-8-14(16)12-15(13-18)17(20)19-10-4-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyOSYOJVPIBKVWHP-UHFFFAOYSA-N
XLogP3.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206857
(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
CID 6211795
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
(E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 30228009

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide (CID 3986173) is 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide is CCCCOc1ccccc1C=C(C#N)C(=O)NCCC.
What is the InChIKey of 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide?
The InChIKey is OSYOJVPIBKVWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-5-11-21-16-9-7-6-8-14(16)12-15(13-18)17(20)19-10-4-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide?
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide has a molecular weight of 286.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 3986173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).