[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate

C20H31NO4 — CID 91715808

IUPAC[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(C)=O
InChIInChI=1S/C20H31NO4/c1-15(2)9-7-5-6-8-10-20(23)21-14-17-11-12-18(25-16(3)22)19(13-17)24-4/h11-13,15H,5-10,14H2,1-4H3,(H,21,23)
InChIKeyFABOGEJIOHNBJZ-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.23
Rot. Bonds11

About [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate (PubChem CID 91715808) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
PubChem CID91715808
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(C)=O
InChIInChI=1S/C20H31NO4/c1-15(2)9-7-5-6-8-10-20(23)21-14-17-11-12-18(25-16(3)22)19(13-17)24-4/h11-13,15H,5-10,14H2,1-4H3,(H,21,23)
InChIKeyFABOGEJIOHNBJZ-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate
CID 91737115
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
CID 145358690
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
CID 141228837
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
(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] phosphono carbonate
CID 130380968
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate (CID 91715808) is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate is COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate?
The InChIKey is FABOGEJIOHNBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-15(2)9-7-5-6-8-10-20(23)21-14-17-11-12-18(25-16(3)22)19(13-17)24-4/h11-13,15H,5-10,14H2,1-4H3,(H,21,23).
What are the key properties of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate?
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate has a molecular weight of 349.47 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate is sourced from PubChem (CID 91715808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).