ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate

C13H17Cl2N3O2 — CID 107260719

IUPACethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H17Cl2N3O2/c1-2-20-13(19)18-7-5-17(6-8-18)9-10-3-4-11(14)16-12(10)15/h3-4H,2,5-9H2,1H3
InChIKeyTXDPZSSIIAECAD-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 107260719) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID107260719
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Nameethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H17Cl2N3O2/c1-2-20-13(19)18-7-5-17(6-8-18)9-10-3-4-11(14)16-12(10)15/h3-4H,2,5-9H2,1H3
InChIKeyTXDPZSSIIAECAD-UHFFFAOYSA-N
XLogP2.66
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 104969517
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
ethyl 4-[(8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate
CID 3464193
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
ethyl 2-[(2,6-dichloro-3-pyridinyl)methylamino]acetate
CID 178141792
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
[1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 106993477
ethyl 4-[2-(2,4-dichlorophenyl)ethyl]piperazine-1-carboxylate
CID 113075233
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate (CID 107260719) is ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is TXDPZSSIIAECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-2-20-13(19)18-7-5-17(6-8-18)9-10-3-4-11(14)16-12(10)15/h3-4H,2,5-9H2,1H3.
What are the key properties of ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 318.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107260719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).