ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate

C20H26ClN2O2+ — CID 8718903

IUPACethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cc3ccc(C)c(C)c3nc2Cl)CC1
InChIInChI=1S/C20H25ClN2O2/c1-4-25-20(24)15-7-9-23(10-8-15)12-17-11-16-6-5-13(2)14(3)18(16)22-19(17)21/h5-6,11,15H,4,7-10,12H2,1-3H3/p+1
InChIKeyIDJJGNGPNLEACU-UHFFFAOYSA-O
MW361.89 g/mol
LogP2.86
Rot. Bonds4

About ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8718903) has the molecular formula C20H26ClN2O2+ and a molecular weight of 361.89 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID8718903
Molecular FormulaC20H26ClN2O2+
Molecular Weight361.89 g/mol
Exact Mass361.17
IUPAC Nameethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cc3ccc(C)c(C)c3nc2Cl)CC1
InChIInChI=1S/C20H25ClN2O2/c1-4-25-20(24)15-7-9-23(10-8-15)12-17-11-16-6-5-13(2)14(3)18(16)22-19(17)21/h5-6,11,15H,4,7-10,12H2,1-3H3/p+1
InChIKeyIDJJGNGPNLEACU-UHFFFAOYSA-O
XLogP2.86
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
CID 7444296
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 3378097
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7126445
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea
CID 6498869
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate (CID 8718903) is ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2cc3ccc(C)c(C)c3nc2Cl)CC1.
What is the InChIKey of ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is IDJJGNGPNLEACU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25ClN2O2/c1-4-25-20(24)15-7-9-23(10-8-15)12-17-11-16-6-5-13(2)14(3)18(16)22-19(17)21/h5-6,11,15H,4,7-10,12H2,1-3H3/p+1.
What are the key properties of ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 361.89 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8718903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).