3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide

C16H14BrN3O2 — CID 71437858

IUPAC3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
SMILESCN(C)c1oc(C=C(C#N)C(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C16H14BrN3O2/c1-20(2)16-14(17)9-13(22-16)8-11(10-18)15(21)19-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,21)
InChIKeyLPVFVPNAKDINPE-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.65
Rot. Bonds4

About 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide

3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 71437858) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
PubChem CID71437858
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
SMILESCN(C)c1oc(C=C(C#N)C(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C16H14BrN3O2/c1-20(2)16-14(17)9-13(22-16)8-11(10-18)15(21)19-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,21)
InChIKeyLPVFVPNAKDINPE-UHFFFAOYSA-N
XLogP3.65
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[5-(dimethylamino)furan-2-yl]-N-phenylprop-2-enamide
CID 877036
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126002897
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile
CID 45119797
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3903089
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4653091
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
CID 1365972
1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 90472684
2-cyano-3-[5-(diethylamino)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 71437249
(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 6220064
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide (CID 71437858) is 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide is CN(C)c1oc(C=C(C#N)C(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is LPVFVPNAKDINPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-20(2)16-14(17)9-13(22-16)8-11(10-18)15(21)19-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,21).
What are the key properties of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 360.21 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 71437858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).