2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid

C27H36N2O5 — CID 155704476

IUPAC2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid
SMILESCCCCCOc1cc(N2CCCN(Cc3ccc(CC(=O)O)cc3CC)C2=O)ccc1OC
InChIInChI=1S/C27H36N2O5/c1-4-6-7-15-34-25-18-23(11-12-24(25)33-3)29-14-8-13-28(27(29)32)19-22-10-9-20(17-26(30)31)16-21(22)5-2/h9-12,16,18H,4-8,13-15,17,19H2,1-3H3,(H,30,31)
InChIKeyHDCRGTUEWDWRDA-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.29
Rot. Bonds12

About 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid

2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid (PubChem CID 155704476) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid
PubChem CID155704476
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid
SMILESCCCCCOc1cc(N2CCCN(Cc3ccc(CC(=O)O)cc3CC)C2=O)ccc1OC
InChIInChI=1S/C27H36N2O5/c1-4-6-7-15-34-25-18-23(11-12-24(25)33-3)29-14-8-13-28(27(29)32)19-22-10-9-20(17-26(30)31)16-21(22)5-2/h9-12,16,18H,4-8,13-15,17,19H2,1-3H3,(H,30,31)
InChIKeyHDCRGTUEWDWRDA-UHFFFAOYSA-N
XLogP5.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid (CID 155704476) is 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid is CCCCCOc1cc(N2CCCN(Cc3ccc(CC(=O)O)cc3CC)C2=O)ccc1OC.
What is the InChIKey of 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid?
The InChIKey is HDCRGTUEWDWRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-4-6-7-15-34-25-18-23(11-12-24(25)33-3)29-14-8-13-28(27(29)32)19-22-10-9-20(17-26(30)31)16-21(22)5-2/h9-12,16,18H,4-8,13-15,17,19H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid?
2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 155704476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).