2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid

C25H40N2O4 — CID 175117743

IUPAC2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C25H40N2O4/c1-7-27(8-2)25(5,24(29)30)21-16-15-20(17-22(21)31-6)18-26-23(28)14-12-10-9-11-13-19(3)4/h11,13,15-17,19H,7-10,12,14,18H2,1-6H3,(H,26,28)(H,29,30)/b13-11+
InChIKeyCXVHTBRPLIWBMP-ACCUITESSA-N
MW432.61 g/mol
LogP4.73
Rot. Bonds14

About 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid

2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid (PubChem CID 175117743) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid
PubChem CID175117743
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C25H40N2O4/c1-7-27(8-2)25(5,24(29)30)21-16-15-20(17-22(21)31-6)18-26-23(28)14-12-10-9-11-13-19(3)4/h11,13,15-17,19H,7-10,12,14,18H2,1-6H3,(H,26,28)(H,29,30)/b13-11+
InChIKeyCXVHTBRPLIWBMP-ACCUITESSA-N
XLogP4.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-4-methylpentanoic acid
CID 164518129
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid (CID 175117743) is 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid is CCN(CC)C(C)(C(=O)O)c1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.
What is the InChIKey of 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is CXVHTBRPLIWBMP-ACCUITESSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-7-27(8-2)25(5,24(29)30)21-16-15-20(17-22(21)31-6)18-26-23(28)14-12-10-9-11-13-19(3)4/h11,13,15-17,19H,7-10,12,14,18H2,1-6H3,(H,26,28)(H,29,30)/b13-11+.
What are the key properties of 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid?
2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 432.61 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 175117743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).