3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate

C20H25N3O2 — CID 6733850

IUPAC3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate
SMILESCc1ccccc1N1CCN(C(=O)OCCCc2ccccn2)CC1
InChIInChI=1S/C20H25N3O2/c1-17-7-2-3-10-19(17)22-12-14-23(15-13-22)20(24)25-16-6-9-18-8-4-5-11-21-18/h2-5,7-8,10-11H,6,9,12-16H2,1H3
InChIKeyCTDWADNRNFKLGM-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.28
Rot. Bonds5

About 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate

3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate (PubChem CID 6733850) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate
PubChem CID6733850
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate
SMILESCc1ccccc1N1CCN(C(=O)OCCCc2ccccn2)CC1
InChIInChI=1S/C20H25N3O2/c1-17-7-2-3-10-19(17)22-12-14-23(15-13-22)20(24)25-16-6-9-18-8-4-5-11-21-18/h2-5,7-8,10-11H,6,9,12-16H2,1H3
InChIKeyCTDWADNRNFKLGM-UHFFFAOYSA-N
XLogP3.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
2-hydroxyethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 79345467
2-hydroxyethyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 79346353
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
2-[4-(2-methylphenyl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 23290943
3-pyridin-2-ylpropyl benzoate
CID 13206388
4-(2-methoxyphenyl)-N-(2-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 51274227
4-methoxy-2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide
CID 42847732
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate (CID 6733850) is 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate is Cc1ccccc1N1CCN(C(=O)OCCCc2ccccn2)CC1.
What is the InChIKey of 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is CTDWADNRNFKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-17-7-2-3-10-19(17)22-12-14-23(15-13-22)20(24)25-16-6-9-18-8-4-5-11-21-18/h2-5,7-8,10-11H,6,9,12-16H2,1H3.
What are the key properties of 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate?
3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylpropyl 4-(2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 6733850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).