[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C18H19N3O7 — CID 2672615

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C18H19N3O7/c1-26-14-4-2-13(3-5-14)19-8-10-20(11-9-19)16(22)12-27-18(23)15-6-7-17(28-15)21(24)25/h2-7H,8-12H2,1H3
InChIKeyNXEQHSLQWPMSHN-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.70
Rot. Bonds6

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2672615) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2672615
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C18H19N3O7/c1-26-14-4-2-13(3-5-14)19-8-10-20(11-9-19)16(22)12-27-18(23)15-6-7-17(28-15)21(24)25/h2-7H,8-12H2,1H3
InChIKeyNXEQHSLQWPMSHN-UHFFFAOYSA-N
XLogP1.70
TPSA115.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2672615) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is COc1ccc(N2CCN(C(=O)COC(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is NXEQHSLQWPMSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-26-14-4-2-13(3-5-14)19-8-10-20(11-9-19)16(22)12-27-18(23)15-6-7-17(28-15)21(24)25/h2-7H,8-12H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2672615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).