(4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate

C24H23N3O4 — CID 118721877

IUPAC(4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H23N3O4/c28-24(31-22-13-11-21(12-14-22)27(29)30)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2
InChIKeyPVDHFGSVZJMTCK-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.50
Rot. Bonds5

About (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate

(4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate (PubChem CID 118721877) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate
PubChem CID118721877
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H23N3O4/c28-24(31-22-13-11-21(12-14-22)27(29)30)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2
InChIKeyPVDHFGSVZJMTCK-UHFFFAOYSA-N
XLogP4.50
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.50
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate (CID 118721877) is (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate?
The InChIKey is PVDHFGSVZJMTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-24(31-22-13-11-21(12-14-22)27(29)30)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2.
What are the key properties of (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate?
(4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate is sourced from PubChem (CID 118721877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).