1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine

C27H30IN5O — CID 21121222

IUPAC1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine
SMILES[N-]=[N+]=Nc1ccc(CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1I
InChIInChI=1S/C27H30IN5O/c28-25-21-22(11-12-26(25)30-31-29)13-14-32-15-17-33(18-16-32)19-20-34-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,27H,13-20H2
InChIKeyFXEDECJAXCCXOU-UHFFFAOYSA-N
MW567.48 g/mol
LogP6.20
Rot. Bonds10

About 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine

1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine (PubChem CID 21121222) has the molecular formula C27H30IN5O and a molecular weight of 567.48 g/mol. Its IUPAC name is 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine.

Molecular Properties

Compound Name1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine
PubChem CID21121222
Molecular FormulaC27H30IN5O
Molecular Weight567.48 g/mol
Exact Mass567.15
IUPAC Name1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine
SMILES[N-]=[N+]=Nc1ccc(CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1I
InChIInChI=1S/C27H30IN5O/c28-25-21-22(11-12-26(25)30-31-29)13-14-32-15-17-33(18-16-32)19-20-34-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,27H,13-20H2
InChIKeyFXEDECJAXCCXOU-UHFFFAOYSA-N
XLogP6.20
TPSA64.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine?
The IUPAC name of 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine (CID 21121222) is 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine.
What is the SMILES notation for 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine?
The canonical SMILES for 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine is [N-]=[N+]=Nc1ccc(CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1I.
What is the InChIKey of 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine?
The InChIKey is FXEDECJAXCCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IN5O/c28-25-21-22(11-12-26(25)30-31-29)13-14-32-15-17-33(18-16-32)19-20-34-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,27H,13-20H2.
What are the key properties of 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine?
1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine has a molecular weight of 567.48 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine is sourced from PubChem (CID 21121222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).