(E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide

C19H18BrN3O2 — CID 1366257

IUPAC(E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O2/c20-15-5-4-6-16(12-15)22-19(24)14(13-21)11-17-7-8-18(25-17)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,24)/b14-11+
InChIKeyQUJQLUTXEQLFFW-SDNWHVSQSA-N
MW400.28 g/mol
LogP4.58
Rot. Bonds4

About (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide (PubChem CID 1366257) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
PubChem CID1366257
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name(E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O2/c20-15-5-4-6-16(12-15)22-19(24)14(13-21)11-17-7-8-18(25-17)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,24)/b14-11+
InChIKeyQUJQLUTXEQLFFW-SDNWHVSQSA-N
XLogP4.58
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.58
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

(2E)-N-(3-bromophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 729760
(Z)-2-cyano-3-(5-morpholin-4-ylfuran-2-yl)-N-phenylprop-2-enamide
CID 5727752
(2E)-N-(4-bromophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 729756
(Z)-2-cyano-N-cyclohexyl-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 929419
(2Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1877335
3-(5-bromo-2-furyl)-2-cyano-N-(4-methoxyphenyl)acrylamide
CID 2184164
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 5337303
(E)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 798024
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 1922517
(E)-2-Cyano-N-cyclohexyl-3-(5-morpholin-4-yl-furan-2-yl)-acrylamide
CID 929418
1-(3-bromophenyl)-5-{[5-(4-methyl-1-piperazinyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1227645
2-(4-Bromophenyl)-3-[5-(4-morpholinyl)-2-furyl]acrylonitrile
CID 2274766

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide (CID 1366257) is (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(N2CCCCC2)o1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide?
The InChIKey is QUJQLUTXEQLFFW-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-15-5-4-6-16(12-15)22-19(24)14(13-21)11-17-7-8-18(25-17)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,24)/b14-11+.
What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide?
(E)-N-(3-bromophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide has a molecular weight of 400.28 g/mol, XLogP of 4.58, 4 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-piperidin-1-ylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 1366257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).