N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide

C22H23ClN2O2S — CID 1460017

IUPACN-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide
SMILESCCOc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)C3CCC3)cc2c1
InChIInChI=1S/C22H23ClN2O2S/c1-2-27-18-8-9-20-16(12-18)11-17(21(23)24-20)13-25(14-19-7-4-10-28-19)22(26)15-5-3-6-15/h4,7-12,15H,2-3,5-6,13-14H2,1H3
InChIKeyJXAJRWMRRGRVFO-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.68
Rot. Bonds7

About N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide

N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide (PubChem CID 1460017) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide
PubChem CID1460017
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC NameN-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide
SMILESCCOc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)C3CCC3)cc2c1
InChIInChI=1S/C22H23ClN2O2S/c1-2-27-18-8-9-20-16(12-18)11-17(21(23)24-20)13-25(14-19-7-4-10-28-19)22(26)15-5-3-6-15/h4,7-12,15H,2-3,5-6,13-14H2,1H3
InChIKeyJXAJRWMRRGRVFO-UHFFFAOYSA-N
XLogP5.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.68
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

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)acetamide
CID 1459828
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 43813618
N,N-bis(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119271762
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 3216975
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-2-methoxy-N-(2-phenylethyl)acetamide
CID 1460030
N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide
CID 1466271
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-methoxyacetamide
CID 1459994
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclohexanecarboxamide
CID 3874760
N-ethyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119271520
N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119268854
N-methyl-N-(2-thiophen-2-ylethyl)cyclopentanecarboxamide
CID 110733430
2-(4-ethoxyphenoxy)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 84601120

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide?
The IUPAC name of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide (CID 1460017) is N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide is CCOc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)C3CCC3)cc2c1.
What is the InChIKey of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide?
The InChIKey is JXAJRWMRRGRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-2-27-18-8-9-20-16(12-18)11-17(21(23)24-20)13-25(14-19-7-4-10-28-19)22(26)15-5-3-6-15/h4,7-12,15H,2-3,5-6,13-14H2,1H3.
What are the key properties of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide?
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide has a molecular weight of 414.96 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)cyclobutanecarboxamide is sourced from PubChem (CID 1460017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).