1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine

C27H27N3O3 — CID 123511360

IUPAC1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
SMILESCN1CCN(CCOc2ccccc2C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C27H27N3O3/c1-28-12-14-29(15-13-28)16-17-33-27-9-5-2-6-20(27)18-25-23-8-4-3-7-22(23)24-11-10-21(30(31)32)19-26(24)25/h2-11,18-19H,12-17H2,1H3
InChIKeyXOZZZOIAPUPIOT-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.79
Rot. Bonds6

About 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine

1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine (PubChem CID 123511360) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
PubChem CID123511360
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
SMILESCN1CCN(CCOc2ccccc2C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C27H27N3O3/c1-28-12-14-29(15-13-28)16-17-33-27-9-5-2-6-20(27)18-25-23-8-4-3-7-22(23)24-11-10-21(30(31)32)19-26(24)25/h2-11,18-19H,12-17H2,1H3
InChIKeyXOZZZOIAPUPIOT-UHFFFAOYSA-N
XLogP4.79
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine (CID 123511360) is 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine is CN1CCN(CCOc2ccccc2C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
The InChIKey is XOZZZOIAPUPIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-28-12-14-29(15-13-28)16-17-33-27-9-5-2-6-20(27)18-25-23-8-4-3-7-22(23)24-11-10-21(30(31)32)19-26(24)25/h2-11,18-19H,12-17H2,1H3.
What are the key properties of 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine has a molecular weight of 441.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine is sourced from PubChem (CID 123511360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).