3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid

C26H24ClN3O5 — CID 134823067

IUPAC3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
SMILESCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H24ClN3O5/c1-2-29-24(31)15-23(30(26(29)34)16-17-6-8-19(27)9-7-17)28-20-10-12-21(13-11-20)35-22-5-3-4-18(14-22)25(32)33/h3-14,23,28H,2,15-16H2,1H3,(H,32,33)
InChIKeyGMRLLLPTAREILM-UHFFFAOYSA-N
MW493.95 g/mol
LogP5.44
Rot. Bonds8

About 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid

3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid (PubChem CID 134823067) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
PubChem CID134823067
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Name3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
SMILESCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H24ClN3O5/c1-2-29-24(31)15-23(30(26(29)34)16-17-6-8-19(27)9-7-17)28-20-10-12-21(13-11-20)35-22-5-3-4-18(14-22)25(32)33/h3-14,23,28H,2,15-16H2,1H3,(H,32,33)
InChIKeyGMRLLLPTAREILM-UHFFFAOYSA-N
XLogP5.44
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid (CID 134823067) is 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid is CCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
The InChIKey is GMRLLLPTAREILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-2-29-24(31)15-23(30(26(29)34)16-17-6-8-19(27)9-7-17)28-20-10-12-21(13-11-20)35-22-5-3-4-18(14-22)25(32)33/h3-14,23,28H,2,15-16H2,1H3,(H,32,33).
What are the key properties of 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid has a molecular weight of 493.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 134823067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).