[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

C22H29NO5 — CID 5573

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IUPAC[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIInChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
InChIKeyLORDFXWUHHSAQU-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.74
Rot. Bonds9

About [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate (PubChem CID 5573) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
PubChem CID5573
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIInChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
InChIKeyLORDFXWUHHSAQU-UHFFFAOYSA-N
XLogP3.74
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Mebeverine
CID 4031
Mebeverine Hydrochloride
CID 17683
Trimebutine Maleate
CID 5388977
Hexobendine
CID 5777
8-(N,N-diethylamino)octyl-3,4,5-trimethoxybenzoate
CID 5494
8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride
CID 6917843
Pervilleine B
CID 44576220
2-Morpholino-1-methylethyl-3,4,5-trimethoxybenzoate
CID 43265
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
Amoproxan
CID 31473
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 21258256
Benzoic acid, 3,4,5-trimethoxy-, 3-morpholinopropyl ester
CID 43267

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate (CID 5573) is [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The InChIKey is LORDFXWUHHSAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3.
What are the key properties of [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate has a molecular weight of 387.48 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).