2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile

C21H24N4O2 — CID 119062818

IUPAC2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
SMILESCCOCCN1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)CC1
InChIInChI=1S/C21H24N4O2/c1-2-27-14-13-24-9-11-25(12-10-24)21(26)18-6-3-5-17(15-18)20-19(16-22)7-4-8-23-20/h3-8,15H,2,9-14H2,1H3
InChIKeyQVRUKMDPWCJVLL-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.41
Rot. Bonds6

About 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile

2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile (PubChem CID 119062818) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
PubChem CID119062818
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
SMILESCCOCCN1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)CC1
InChIInChI=1S/C21H24N4O2/c1-2-27-14-13-24-9-11-25(12-10-24)21(26)18-6-3-5-17(15-18)20-19(16-22)7-4-8-23-20/h3-8,15H,2,9-14H2,1H3
InChIKeyQVRUKMDPWCJVLL-UHFFFAOYSA-N
XLogP2.41
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
[4-(2-ethoxyethyl)piperazin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 77089806
3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile
CID 90560720
[4-(2,3-difluorophenyl)phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone
CID 118791120
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate
CID 119068596
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 111432773
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile (CID 119062818) is 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile is CCOCCN1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)CC1.
What is the InChIKey of 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is QVRUKMDPWCJVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-2-27-14-13-24-9-11-25(12-10-24)21(26)18-6-3-5-17(15-18)20-19(16-22)7-4-8-23-20/h3-8,15H,2,9-14H2,1H3.
What are the key properties of 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile?
2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 119062818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).