[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride

C21H28ClNO5 — CID 175674676

IUPAC[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(NC)c1ccccc1.Cl
InChIInChI=1S/C21H27NO5.ClH/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4;/h7-13,22H,6,14H2,1-5H3;1H/t21-;/m0./s1
InChIKeyCTXAQAVYYROYHX-BOXHHOBZSA-N
MW409.91 g/mol
LogP3.82
Rot. Bonds9

About [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride

[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 175674676) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID175674676
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(NC)c1ccccc1.Cl
InChIInChI=1S/C21H27NO5.ClH/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4;/h7-13,22H,6,14H2,1-5H3;1H/t21-;/m0./s1
InChIKeyCTXAQAVYYROYHX-BOXHHOBZSA-N
XLogP3.82
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
CID 89313647
N-methyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine
CID 12926477
[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 76619034
carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 87318746
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 177437376
[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate
CID 141358998
[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 71135580
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
CID 71737191
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
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride (CID 175674676) is [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride is CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(NC)c1ccccc1.Cl.
What is the InChIKey of [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is CTXAQAVYYROYHX-BOXHHOBZSA-N. The full InChI is InChI=1S/C21H27NO5.ClH/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4;/h7-13,22H,6,14H2,1-5H3;1H/t21-;/m0./s1.
What are the key properties of [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride?
[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 175674676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).