3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one

C20H29N3O4 — CID 86273132

IUPAC3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)OC1=O
InChIInChI=1S/C20H29N3O4/c1-3-20(4-2)15-18(27-19(20)24)9-10-21-11-13-22(14-12-21)16-5-7-17(8-6-16)23(25)26/h5-8,18H,3-4,9-15H2,1-2H3
InChIKeyFEVSSFSSRVJHNY-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.23
Rot. Bonds7

About 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one

3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 86273132) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one
PubChem CID86273132
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)OC1=O
InChIInChI=1S/C20H29N3O4/c1-3-20(4-2)15-18(27-19(20)24)9-10-21-11-13-22(14-12-21)16-5-7-17(8-6-16)23(25)26/h5-8,18H,3-4,9-15H2,1-2H3
InChIKeyFEVSSFSSRVJHNY-UHFFFAOYSA-N
XLogP3.23
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one (CID 86273132) is 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is FEVSSFSSRVJHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-20(4-2)15-18(27-19(20)24)9-10-21-11-13-22(14-12-21)16-5-7-17(8-6-16)23(25)26/h5-8,18H,3-4,9-15H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 86273132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).