[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate

C22H27NO5 — CID 89313647

IUPAC[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
SMILESC=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(NC)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-6-12-22(23-2,17-10-8-7-9-11-17)15-28-21(24)16-13-18(25-3)20(27-5)19(14-16)26-4/h6-11,13-14,23H,1,12,15H2,2-5H3
InChIKeyOEUPXEICUCAQHH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.56
Rot. Bonds10

About [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate

[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate (PubChem CID 89313647) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
PubChem CID89313647
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
SMILESC=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(NC)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-6-12-22(23-2,17-10-8-7-9-11-17)15-28-21(24)16-13-18(25-3)20(27-5)19(14-16)26-4/h6-11,13-14,23H,1,12,15H2,2-5H3
InChIKeyOEUPXEICUCAQHH-UHFFFAOYSA-N
XLogP3.56
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
CID 175674676
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 76619034
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
N-methyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine
CID 12926477
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 177437376
carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 87318746
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
CID 138977904
[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 71135580
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate (CID 89313647) is [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate is C=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(NC)c1ccccc1.
What is the InChIKey of [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate?
The InChIKey is OEUPXEICUCAQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-6-12-22(23-2,17-10-8-7-9-11-17)15-28-21(24)16-13-18(25-3)20(27-5)19(14-16)26-4/h6-11,13-14,23H,1,12,15H2,2-5H3.
What are the key properties of [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate?
[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate has a molecular weight of 385.46 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 89313647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).