N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide

C19H20N4O7 — CID 2407144

IUPACN-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O7/c1-29-15-5-4-13(11-14(15)23(27)28)18(25)20-12-17(24)21-6-8-22(9-7-21)19(26)16-3-2-10-30-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,25)
InChIKeyDHWHNJXZMCDKKE-UHFFFAOYSA-N
MW416.39 g/mol
LogP0.91
Rot. Bonds6

About N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide

N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 2407144) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide
PubChem CID2407144
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC NameN-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O7/c1-29-15-5-4-13(11-14(15)23(27)28)18(25)20-12-17(24)21-6-8-22(9-7-21)19(26)16-3-2-10-30-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,25)
InChIKeyDHWHNJXZMCDKKE-UHFFFAOYSA-N
XLogP0.91
TPSA135.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide (CID 2407144) is N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is DHWHNJXZMCDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-29-15-5-4-13(11-14(15)23(27)28)18(25)20-12-17(24)21-6-8-22(9-7-21)19(26)16-3-2-10-30-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,25).
What are the key properties of N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide?
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 416.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 2407144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).