(4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate

C22H21N3O4 — CID 45104859

IUPAC(4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H21N3O4/c26-22(29-21-9-7-20(8-10-21)25(27)28)24-13-11-23(12-14-24)16-17-5-6-18-3-1-2-4-19(18)15-17/h1-10,15H,11-14,16H2
InChIKeyPPRQYPUZIMEEKB-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.06
Rot. Bonds4

About (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate

(4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 45104859) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
PubChem CID45104859
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H21N3O4/c26-22(29-21-9-7-20(8-10-21)25(27)28)24-13-11-23(12-14-24)16-17-5-6-18-3-1-2-4-19(18)15-17/h1-10,15H,11-14,16H2
InChIKeyPPRQYPUZIMEEKB-UHFFFAOYSA-N
XLogP4.06
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.06
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-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate (CID 45104859) is (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is PPRQYPUZIMEEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-22(29-21-9-7-20(8-10-21)25(27)28)24-13-11-23(12-14-24)16-17-5-6-18-3-1-2-4-19(18)15-17/h1-10,15H,11-14,16H2.
What are the key properties of (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
(4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 45104859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).