ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate

C20H27ClN4O5 — CID 142692733

IUPACethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN(C)c2nc(Cl)nc(OC)n2)cc1)OCC
InChIInChI=1S/C20H27ClN4O5/c1-5-28-16(17(26)29-6-2)13-14-7-9-15(10-8-14)30-12-11-25(3)19-22-18(21)23-20(24-19)27-4/h7-10,16H,5-6,11-13H2,1-4H3
InChIKeyKLIGCCDCDCVTOV-UHFFFAOYSA-N
MW438.91 g/mol
LogP2.56
Rot. Bonds12

About ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 142692733) has the molecular formula C20H27ClN4O5 and a molecular weight of 438.91 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID142692733
Molecular FormulaC20H27ClN4O5
Molecular Weight438.91 g/mol
Exact Mass438.17
IUPAC Nameethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN(C)c2nc(Cl)nc(OC)n2)cc1)OCC
InChIInChI=1S/C20H27ClN4O5/c1-5-28-16(17(26)29-6-2)13-14-7-9-15(10-8-14)30-12-11-25(3)19-22-18(21)23-20(24-19)27-4/h7-10,16H,5-6,11-13H2,1-4H3
InChIKeyKLIGCCDCDCVTOV-UHFFFAOYSA-N
XLogP2.56
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate with MolForge

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Related Compounds

ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
CID 142692680
ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
CID 142692701
3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692753
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-ethoxy-3-[4-[2-[4-[methyl(2-methylpropanoyl)amino]phenyl]ethoxy]phenyl]propanoate
CID 54418983
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692761
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate (CID 142692733) is ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OCCN(C)c2nc(Cl)nc(OC)n2)cc1)OCC.
What is the InChIKey of ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is KLIGCCDCDCVTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O5/c1-5-28-16(17(26)29-6-2)13-14-7-9-15(10-8-14)30-12-11-25(3)19-22-18(21)23-20(24-19)27-4/h7-10,16H,5-6,11-13H2,1-4H3.
What are the key properties of ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 438.91 g/mol, XLogP of 2.56, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 142692733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).