2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile

C19H21N5O — CID 11439072

IUPAC2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1
InChIInChI=1S/C19H21N5O/c20-15-17-7-4-9-21-19(17)24-13-11-23(12-14-24)10-8-18(22-25)16-5-2-1-3-6-16/h1-7,9,25H,8,10-14H2/b22-18-
InChIKeyUQKXNFUEBSXDBC-PYCFMQQDSA-N
MW335.41 g/mol
LogP2.34
Rot. Bonds5

About 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 11439072) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID11439072
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1
InChIInChI=1S/C19H21N5O/c20-15-17-7-4-9-21-19(17)24-13-11-23(12-14-24)10-8-18(22-25)16-5-2-1-3-6-16/h1-7,9,25H,8,10-14H2/b22-18-
InChIKeyUQKXNFUEBSXDBC-PYCFMQQDSA-N
XLogP2.34
TPSA75.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 11439072) is 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UQKXNFUEBSXDBC-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H21N5O/c20-15-17-7-4-9-21-19(17)24-13-11-23(12-14-24)10-8-18(22-25)16-5-2-1-3-6-16/h1-7,9,25H,8,10-14H2/b22-18-.
What are the key properties of 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-hydroxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 11439072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).