(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile

C19H19ClN2O — CID 2201553

IUPAC(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O/c20-17-7-5-15(6-8-17)16(14-21)13-18-9-10-19(23-18)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2/b16-13-
InChIKeyGARHAARZTBYLAL-SSZFMOIBSA-N
MW326.83 g/mol
LogP5.38
Rot. Bonds3

About (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile

(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 2201553) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID2201553
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O/c20-17-7-5-15(6-8-17)16(14-21)13-18-9-10-19(23-18)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2/b16-13-
InChIKeyGARHAARZTBYLAL-SSZFMOIBSA-N
XLogP5.38
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.83
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(5-Morpholin-4-yl-furan-2-yl)-2-phenyl-acrylonitrile
CID 802293
(2Z)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 921800
(Z)-N-benzyl-2-cyano-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
CID 929467
2-(4-Chloro-phenyl)-3-(5-morpholin-4-yl-furan-2-yl)-acrylonitrile
CID 1918048
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 2227134
2-(3-Fluorophenyl)-3-[5-(1-piperidinyl)-2-furyl]acrylonitrile
CID 2228772
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 5337303
N-[5-(4-chlorophenyl)furan-2-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 137638434
3-[5-(1-Azepanyl)-2-furyl]-2-(4-fluorophenyl)acrylonitrile
CID 5740802
(2Z)-2-phenyl-3-[5-(pyrrolidin-1-yl)furan-2-yl]prop-2-enenitrile
CID 1142312
N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 921799
(4-Chlorophenyl)-[1-[5-(trifluoromethyl)furan-2-yl]piperidin-4-yl]methanone
CID 10089732

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile (CID 2201553) is (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is GARHAARZTBYLAL-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-17-7-5-15(6-8-17)16(14-21)13-18-9-10-19(23-18)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2/b16-13-.
What are the key properties of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 326.83 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).