ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate

C18H21ClN2O2 — CID 75458721

IUPACethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H21ClN2O2/c1-2-23-18(22)16-9-5-6-10-21(16)12-13-11-17(19)20-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,2,5-6,9-10,12H2,1H3
InChIKeySMIOJILCVNCYFZ-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.81
Rot. Bonds4

About ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate

ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate (PubChem CID 75458721) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate
PubChem CID75458721
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nameethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H21ClN2O2/c1-2-23-18(22)16-9-5-6-10-21(16)12-13-11-17(19)20-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,2,5-6,9-10,12H2,1H3
InChIKeySMIOJILCVNCYFZ-UHFFFAOYSA-N
XLogP3.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate (CID 75458721) is ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cc(Cl)nc2ccccc12.
What is the InChIKey of ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate?
The InChIKey is SMIOJILCVNCYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-2-23-18(22)16-9-5-6-10-21(16)12-13-11-17(19)20-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,2,5-6,9-10,12H2,1H3.
What are the key properties of ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate?
ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 75458721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).