methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate

C28H29ClN4O5 — CID 77388203

IUPACmethyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate
SMILESCCN1C(=O)NC(Nc2ccc(Oc3cccc(CCC(=O)OC)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H29ClN4O5/c1-3-32-27(35)31-26(33(28(32)36)18-20-7-10-21(29)11-8-20)30-22-12-14-23(15-13-22)38-24-6-4-5-19(17-24)9-16-25(34)37-2/h4-8,10-15,17,26,30H,3,9,16,18H2,1-2H3,(H,31,35)
InChIKeyHWHSXZGGIHTOSK-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.60
Rot. Bonds10

About methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate

methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate (PubChem CID 77388203) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate
PubChem CID77388203
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Namemethyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate
SMILESCCN1C(=O)NC(Nc2ccc(Oc3cccc(CCC(=O)OC)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H29ClN4O5/c1-3-32-27(35)31-26(33(28(32)36)18-20-7-10-21(29)11-8-20)30-22-12-14-23(15-13-22)38-24-6-4-5-19(17-24)9-16-25(34)37-2/h4-8,10-15,17,26,30H,3,9,16,18H2,1-2H3,(H,31,35)
InChIKeyHWHSXZGGIHTOSK-UHFFFAOYSA-N
XLogP5.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
CID 76821375
1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
CID 76821275
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate
CID 76820973
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
CID 76821242
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
CID 76821023
3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-2,2-difluoropropanoic acid
CID 76821358
methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate
CID 160775736
methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
CID 14779906
2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
CID 134823065
methyl 3-(3-piperidin-4-yloxyphenyl)propanoate
CID 144899460
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-N-(2-methylpropyl)benzamide
CID 76821253

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate (CID 77388203) is methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate is CCN1C(=O)NC(Nc2ccc(Oc3cccc(CCC(=O)OC)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate?
The InChIKey is HWHSXZGGIHTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-3-32-27(35)31-26(33(28(32)36)18-20-7-10-21(29)11-8-20)30-22-12-14-23(15-13-22)38-24-6-4-5-19(17-24)9-16-25(34)37-2/h4-8,10-15,17,26,30H,3,9,16,18H2,1-2H3,(H,31,35).
What are the key properties of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate?
methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate has a molecular weight of 537.02 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate is sourced from PubChem (CID 77388203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).