ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate

C19H23N3O2 — CID 46044402

IUPACethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cncc(-c3ccccc3)c2)CC1
InChIInChI=1S/C19H23N3O2/c1-2-24-19(23)22-10-8-21(9-11-22)15-16-12-18(14-20-13-16)17-6-4-3-5-7-17/h3-7,12-14H,2,8-11,15H2,1H3
InChIKeyWCTIVBVJMJNAIC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.02
Rot. Bonds4

About ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate

ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 46044402) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID46044402
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Nameethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cncc(-c3ccccc3)c2)CC1
InChIInChI=1S/C19H23N3O2/c1-2-24-19(23)22-10-8-21(9-11-22)15-16-12-18(14-20-13-16)17-6-4-3-5-7-17/h3-7,12-14H,2,8-11,15H2,1H3
InChIKeyWCTIVBVJMJNAIC-UHFFFAOYSA-N
XLogP3.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate (CID 46044402) is ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cncc(-c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is WCTIVBVJMJNAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-2-24-19(23)22-10-8-21(9-11-22)15-16-12-18(14-20-13-16)17-6-4-3-5-7-17/h3-7,12-14H,2,8-11,15H2,1H3.
What are the key properties of ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46044402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).