(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide

C18H18BrN3O2 — CID 1365972

IUPAC(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)o1
InChIInChI=1S/C18H18BrN3O2/c1-3-22(4-2)17-9-8-16(24-17)10-13(12-20)18(23)21-15-7-5-6-14(19)11-15/h5-11H,3-4H2,1-2H3,(H,21,23)/b13-10+
InChIKeyMAHGPEUDXDDRTM-JLHYYAGUSA-N
MW388.27 g/mol
LogP4.43
Rot. Bonds6

About (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide (PubChem CID 1365972) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
PubChem CID1365972
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)o1
InChIInChI=1S/C18H18BrN3O2/c1-3-22(4-2)17-9-8-16(24-17)10-13(12-20)18(23)21-15-7-5-6-14(19)11-15/h5-11H,3-4H2,1-2H3,(H,21,23)/b13-10+
InChIKeyMAHGPEUDXDDRTM-JLHYYAGUSA-N
XLogP4.43
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', '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

2-cyano-3-[5-(diethylamino)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 71437249
2-cyano-N-(3,4-dichlorophenyl)-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
CID 131852993
(Z)-2-cyano-3-[5-(diethylamino)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 767818
4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1268983
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-phenylprop-2-enamide
CID 877036
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574846
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2883409

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide (CID 1365972) is (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)o1.
What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide?
The InChIKey is MAHGPEUDXDDRTM-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-3-22(4-2)17-9-8-16(24-17)10-13(12-20)18(23)21-15-7-5-6-14(19)11-15/h5-11H,3-4H2,1-2H3,(H,21,23)/b13-10+.
What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide?
(E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide has a molecular weight of 388.27 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromophenyl)-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1365972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).