2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C27H27N5O2 — CID 10343902

IUPAC2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CON=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H27N5O2/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-34-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25H,15-18,20H2,1H3
InChIKeyAUPLSCMPTRAIEA-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10343902) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10343902
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CON=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H27N5O2/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-34-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25H,15-18,20H2,1H3
InChIKeyAUPLSCMPTRAIEA-UHFFFAOYSA-N
XLogP3.57
TPSA81.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10343902) is 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CON=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is AUPLSCMPTRAIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-34-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25H,15-18,20H2,1H3.
What are the key properties of 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 453.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10343902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).