ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate

C20H20ClN3O3 — CID 70481100

IUPACethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3nn2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-4-26-20(25)13(2)27-17-9-7-16(8-10-17)24(3)19-11-14-5-6-15(21)12-18(14)22-23-19/h5-13H,4H2,1-3H3
InChIKeyLMIALUSRPIMGTH-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate

ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate (PubChem CID 70481100) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate
PubChem CID70481100
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Nameethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3nn2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-4-26-20(25)13(2)27-17-9-7-16(8-10-17)24(3)19-11-14-5-6-15(21)12-18(14)22-23-19/h5-13H,4H2,1-3H3
InChIKeyLMIALUSRPIMGTH-UHFFFAOYSA-N
XLogP4.38
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(7-chloroquinolin-3-yl)-methylamino]phenoxy]propanamide
CID 57126589
methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate
CID 13386230
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
CID 70521860
ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate
CID 20553522
prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
CID 15587061
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 67616847
ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
CID 175014262
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl 2-[4-[(6-chloro-1-hydroxyquinoxalin-2-ylidene)amino]phenoxy]propanoate
CID 13323145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate (CID 70481100) is ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3nn2)cc1.
What is the InChIKey of ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate?
The InChIKey is LMIALUSRPIMGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-4-26-20(25)13(2)27-17-9-7-16(8-10-17)24(3)19-11-14-5-6-15(21)12-18(14)22-23-19/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate?
ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate has a molecular weight of 385.85 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate is sourced from PubChem (CID 70481100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).