2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H25N5O — CID 11849734

IUPAC2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCO/N=C(\CCN1CCN(c2ncccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C21H25N5O/c1-2-27-24-20(18-7-4-3-5-8-18)10-12-25-13-15-26(16-14-25)21-19(17-22)9-6-11-23-21/h3-9,11H,2,10,12-16H2,1H3/b24-20+
InChIKeyFNOGQMQARYNIFF-HIXSDJFHSA-N
MW363.47 g/mol
LogP2.91
Rot. Bonds7

About 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 11849734) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID11849734
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCO/N=C(\CCN1CCN(c2ncccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C21H25N5O/c1-2-27-24-20(18-7-4-3-5-8-18)10-12-25-13-15-26(16-14-25)21-19(17-22)9-6-11-23-21/h3-9,11H,2,10,12-16H2,1H3/b24-20+
InChIKeyFNOGQMQARYNIFF-HIXSDJFHSA-N
XLogP2.91
TPSA64.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.91
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-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 11849734) is 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile is CCO/N=C(\CCN1CCN(c2ncccc2C#N)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is FNOGQMQARYNIFF-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H25N5O/c1-2-27-24-20(18-7-4-3-5-8-18)10-12-25-13-15-26(16-14-25)21-19(17-22)9-6-11-23-21/h3-9,11H,2,10,12-16H2,1H3/b24-20+.
What are the key properties of 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-ethoxyimino-3-phenylpropyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 11849734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).