2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol

C24H31N3O3 — CID 54485841

IUPAC2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol
SMILESCC1(C)C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(C)(C)C1(O)c1ccccc1
InChIInChI=1S/C24H31N3O3/c1-22(2)21(23(3,4)24(22,28)18-8-6-5-7-9-18)26-16-14-25(15-17-26)19-10-12-20(13-11-19)27(29)30/h5-13,21,28H,14-17H2,1-4H3
InChIKeyXSFZYUCTHJWGDV-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.04
Rot. Bonds4

About 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol

2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol (PubChem CID 54485841) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol
PubChem CID54485841
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol
SMILESCC1(C)C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(C)(C)C1(O)c1ccccc1
InChIInChI=1S/C24H31N3O3/c1-22(2)21(23(3,4)24(22,28)18-8-6-5-7-9-18)26-16-14-25(15-17-26)19-10-12-20(13-11-19)27(29)30/h5-13,21,28H,14-17H2,1-4H3
InChIKeyXSFZYUCTHJWGDV-UHFFFAOYSA-N
XLogP4.04
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol?
The IUPAC name of 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol (CID 54485841) is 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol is CC1(C)C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(C)(C)C1(O)c1ccccc1.
What is the InChIKey of 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol?
The InChIKey is XSFZYUCTHJWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-22(2)21(23(3,4)24(22,28)18-8-6-5-7-9-18)26-16-14-25(15-17-26)19-10-12-20(13-11-19)27(29)30/h5-13,21,28H,14-17H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol?
2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol has a molecular weight of 409.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol is sourced from PubChem (CID 54485841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).