4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile

C18H20N4O3 — CID 16558694

IUPAC4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCC(c2ccco2)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O3/c19-12-14-6-7-15(16(11-14)22(23)24)20-13-17(18-5-4-10-25-18)21-8-2-1-3-9-21/h4-7,10-11,17,20H,1-3,8-9,13H2
InChIKeyQVJUKFLHTLGMOV-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.70
Rot. Bonds6

About 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile

4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile (PubChem CID 16558694) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile
PubChem CID16558694
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCC(c2ccco2)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O3/c19-12-14-6-7-15(16(11-14)22(23)24)20-13-17(18-5-4-10-25-18)21-8-2-1-3-9-21/h4-7,10-11,17,20H,1-3,8-9,13H2
InChIKeyQVJUKFLHTLGMOV-UHFFFAOYSA-N
XLogP3.70
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]benzonitrile
CID 97214782
6-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]pyridine-3-carbonitrile
CID 51300917
3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 47014029
4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
CID 60505867
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
CID 133478177
(E)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51162670
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
CID 42912289
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile (CID 16558694) is 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile is N#Cc1ccc(NCC(c2ccco2)N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile?
The InChIKey is QVJUKFLHTLGMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-12-14-6-7-15(16(11-14)22(23)24)20-13-17(18-5-4-10-25-18)21-8-2-1-3-9-21/h4-7,10-11,17,20H,1-3,8-9,13H2.
What are the key properties of 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile?
4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16558694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).