methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate

C23H26N2O3 — CID 177034211

IUPACmethyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2ccc(-c3ccc(OCCNC(C)(C)C)cc3)cc12
InChIInChI=1S/C23H26N2O3/c1-23(2,3)25-13-14-28-18-8-5-16(6-9-18)17-7-10-21-20(15-17)19(11-12-24-21)22(26)27-4/h5-12,15,25H,13-14H2,1-4H3
InChIKeyUNFZJXYGSMPCNQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.46
Rot. Bonds6

About methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate

methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate (PubChem CID 177034211) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate
PubChem CID177034211
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2ccc(-c3ccc(OCCNC(C)(C)C)cc3)cc12
InChIInChI=1S/C23H26N2O3/c1-23(2,3)25-13-14-28-18-8-5-16(6-9-18)17-7-10-21-20(15-17)19(11-12-24-21)22(26)27-4/h5-12,15,25H,13-14H2,1-4H3
InChIKeyUNFZJXYGSMPCNQ-UHFFFAOYSA-N
XLogP4.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(2-fluoroethoxy)quinoline-4-carboxylate
CID 170633336
methyl 6-(1,3-difluoropropan-2-yloxy)quinoline-4-carboxylate
CID 170633382
methyl 6-(hydroxymethyl)quinoline-4-carboxylate
CID 170539779
methyl 6-(methylamino)quinoline-4-carboxylate
CID 171107860
methyl 6-propylquinoline-4-carboxylate
CID 102941688
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
methyl 6-(diethylamino)quinoline-4-carboxylate
CID 102941784
6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide
CID 177034183
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982
methyl 6,7-dimethoxyquinoline-4-carboxylate
CID 59756874
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
CID 146810072

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate (CID 177034211) is methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate is COC(=O)c1ccnc2ccc(-c3ccc(OCCNC(C)(C)C)cc3)cc12.
What is the InChIKey of methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate?
The InChIKey is UNFZJXYGSMPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2,3)25-13-14-28-18-8-5-16(6-9-18)17-7-10-21-20(15-17)19(11-12-24-21)22(26)27-4/h5-12,15,25H,13-14H2,1-4H3.
What are the key properties of methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate?
methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 177034211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).