3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid

C21H28ClN3O5 — CID 174166465

IUPAC3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
SMILESCN(CCCN(CCOc1ccc2c(Cl)ccnc2c1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H28ClN3O5/c1-21(2,3)30-20(28)25(11-5-10-24(4)19(26)27)12-13-29-15-6-7-16-17(22)8-9-23-18(16)14-15/h6-9,14H,5,10-13H2,1-4H3,(H,26,27)
InChIKeyBUCFUZQMCPBRBF-UHFFFAOYSA-N
MW437.92 g/mol
LogP4.50
Rot. Bonds8

About 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid

3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid (PubChem CID 174166465) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
PubChem CID174166465
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
SMILESCN(CCCN(CCOc1ccc2c(Cl)ccnc2c1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H28ClN3O5/c1-21(2,3)30-20(28)25(11-5-10-24(4)19(26)27)12-13-29-15-6-7-16-17(22)8-9-23-18(16)14-15/h6-9,14H,5,10-13H2,1-4H3,(H,26,27)
InChIKeyBUCFUZQMCPBRBF-UHFFFAOYSA-N
XLogP4.50
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid with MolForge

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Related Compounds

2-(4-chloroquinolin-7-yl)oxyethyl-methylcarbamic acid
CID 174166475
2-[2-(4-chloroquinolin-7-yl)oxyethylamino]ethyl-methylcarbamic acid
CID 174166411
3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
CID 174166430
4-chloro-7-(2-methoxyethoxy)quinoline
CID 22265262
4-chloro-7-hexoxyquinoline
CID 78323998
4-chloro-7-(2-phenylethoxy)quinoline
CID 78324294
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[3-(2-cyanoquinolin-6-yl)oxypropyl]-N-methylcarbamate
CID 58797775
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
CID 177173321
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 53474073

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
The IUPAC name of 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid (CID 174166465) is 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
The canonical SMILES for 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid is CN(CCCN(CCOc1ccc2c(Cl)ccnc2c1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
The InChIKey is BUCFUZQMCPBRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O5/c1-21(2,3)30-20(28)25(11-5-10-24(4)19(26)27)12-13-29-15-6-7-16-17(22)8-9-23-18(16)14-15/h6-9,14H,5,10-13H2,1-4H3,(H,26,27).
What are the key properties of 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid has a molecular weight of 437.92 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid is sourced from PubChem (CID 174166465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).