N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C17H20N3O4+ — CID 7349133

IUPACN-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESC[NH+]1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)CC1
InChIInChI=1S/C17H19N3O4/c1-19-6-8-20(9-7-19)17(22)14(12-13-4-2-10-23-13)18-16(21)15-5-3-11-24-15/h2-5,10-12H,6-9H2,1H3,(H,18,21)/p+1/b14-12+
InChIKeyXLAPPGWXYKKUKX-WYMLVPIESA-O
MW330.36 g/mol
LogP0.00
Rot. Bonds4

About N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 7349133) has the molecular formula C17H20N3O4+ and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID7349133
Molecular FormulaC17H20N3O4+
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC NameN-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESC[NH+]1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)CC1
InChIInChI=1S/C17H19N3O4/c1-19-6-8-20(9-7-19)17(22)14(12-13-4-2-10-23-13)18-16(21)15-5-3-11-24-15/h2-5,10-12H,6-9H2,1H3,(H,18,21)/p+1/b14-12+
InChIKeyXLAPPGWXYKKUKX-WYMLVPIESA-O
XLogP0.00
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 892483
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5409301
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382
N-[3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2885104
4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45069037
2-chloro-N-[1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 1163152
N-[(Z)-3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6526397
N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6575923
4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 143030474
N-[1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2839706

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 7349133) is N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is C[NH+]1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)CC1.
What is the InChIKey of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is XLAPPGWXYKKUKX-WYMLVPIESA-O. The full InChI is InChI=1S/C17H19N3O4/c1-19-6-8-20(9-7-19)17(22)14(12-13-4-2-10-23-13)18-16(21)15-5-3-11-24-15/h2-5,10-12H,6-9H2,1H3,(H,18,21)/p+1/b14-12+.
What are the key properties of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 330.36 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 7349133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).