1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate

C25H38N2O7 — CID 130381092

IUPAC1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OC(C)OCC(=O)N(C)C
InChIInChI=1S/C25H38N2O7/c1-18(2)11-9-7-8-10-12-23(28)26-16-20-13-14-21(22(15-20)31-6)34-25(30)33-19(3)32-17-24(29)27(4)5/h9,11,13-15,18-19H,7-8,10,12,16-17H2,1-6H3,(H,26,28)/b11-9+
InChIKeyATRSWWKLUAXKGA-PKNBQFBNSA-N
MW478.59 g/mol
LogP4.05
Rot. Bonds14

About 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate

1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate (PubChem CID 130381092) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
PubChem CID130381092
Molecular FormulaC25H38N2O7
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Name1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OC(C)OCC(=O)N(C)C
InChIInChI=1S/C25H38N2O7/c1-18(2)11-9-7-8-10-12-23(28)26-16-20-13-14-21(22(15-20)31-6)34-25(30)33-19(3)32-17-24(29)27(4)5/h9,11,13-15,18-19H,7-8,10,12,16-17H2,1-6H3,(H,26,28)/b11-9+
InChIKeyATRSWWKLUAXKGA-PKNBQFBNSA-N
XLogP4.05
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate with MolForge

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(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]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 88979114
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
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]phenoxy]methyl hydrogen sulfite
CID 145358669
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate (CID 130381092) is 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OC(C)OCC(=O)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
The InChIKey is ATRSWWKLUAXKGA-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-18(2)11-9-7-8-10-12-23(28)26-16-20-13-14-21(22(15-20)31-6)34-25(30)33-19(3)32-17-24(29)27(4)5/h9,11,13-15,18-19H,7-8,10,12,16-17H2,1-6H3,(H,26,28)/b11-9+.
What are the key properties of 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate has a molecular weight of 478.59 g/mol, XLogP of 4.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate is sourced from PubChem (CID 130381092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).