2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile

C22H26N4O — CID 90698542

IUPAC2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
SMILESCCONC(=CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O/c1-2-27-24-21(19-8-4-3-5-9-19)12-13-25-14-16-26(17-15-25)22-11-7-6-10-20(22)18-23/h3-12,24H,2,13-17H2,1H3
InChIKeyVPGMNVXSWZPTMO-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.26
Rot. Bonds7

About 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile

2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile (PubChem CID 90698542) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
PubChem CID90698542
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
SMILESCCONC(=CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O/c1-2-27-24-21(19-8-4-3-5-9-19)12-13-25-14-16-26(17-15-25)22-11-7-6-10-20(22)18-23/h3-12,24H,2,13-17H2,1H3
InChIKeyVPGMNVXSWZPTMO-UHFFFAOYSA-N
XLogP3.26
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 91140172
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
CID 57448035
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91215196
ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate
CID 54282806
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile (CID 90698542) is 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile is CCONC(=CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
The InChIKey is VPGMNVXSWZPTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-2-27-24-21(19-8-4-3-5-9-19)12-13-25-14-16-26(17-15-25)22-11-7-6-10-20(22)18-23/h3-12,24H,2,13-17H2,1H3.
What are the key properties of 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile has a molecular weight of 362.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 90698542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).