ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate

C13H20N4O2 — CID 107877724

IUPACethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(N)ccn2)CC1
InChIInChI=1S/C13H20N4O2/c1-2-19-13(18)17-7-5-16(6-8-17)10-12-9-11(14)3-4-15-12/h3-4,9H,2,5-8,10H2,1H3,(H2,14,15)
InChIKeyKDODYCSJGQVQCT-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.94
Rot. Bonds3

About ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate

ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 107877724) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID107877724
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nameethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(N)ccn2)CC1
InChIInChI=1S/C13H20N4O2/c1-2-19-13(18)17-7-5-16(6-8-17)10-12-9-11(14)3-4-15-12/h3-4,9H,2,5-8,10H2,1H3,(H2,14,15)
InChIKeyKDODYCSJGQVQCT-UHFFFAOYSA-N
XLogP0.94
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate (CID 107877724) is ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(N)ccn2)CC1.
What is the InChIKey of ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is KDODYCSJGQVQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-19-13(18)17-7-5-16(6-8-17)10-12-9-11(14)3-4-15-12/h3-4,9H,2,5-8,10H2,1H3,(H2,14,15).
What are the key properties of ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).