[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

C23H29NO7 — CID 3607178

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)cc(OC)c2)cc1OCC
InChIInChI=1S/C23H29NO7/c1-5-29-20-8-7-16(11-21(20)30-6-2)9-10-24-22(25)15-31-23(26)17-12-18(27-3)14-19(13-17)28-4/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H,24,25)
InChIKeyVPSUSWNGMJSENJ-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.02
Rot. Bonds12

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 3607178) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID3607178
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)cc(OC)c2)cc1OCC
InChIInChI=1S/C23H29NO7/c1-5-29-20-8-7-16(11-21(20)30-6-2)9-10-24-22(25)15-31-23(26)17-12-18(27-3)14-19(13-17)28-4/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H,24,25)
InChIKeyVPSUSWNGMJSENJ-UHFFFAOYSA-N
XLogP3.02
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Trimethobenzamide
CID 5577
Trimethobenzamide Hydrochloride
CID 68385
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-phenoxy-benzyl ester
CID 21027758
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 21258256
4-butoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 2222926
Syncarpamide
CID 11753871
N-Benzyl-3,4,5-trimethoxybenzamide
CID 736962
14-[2-Oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,8-dioxa-14-azabicyclo[8.3.1]tetradecane-2,9-dione
CID 44350464
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-cyclohexyl-butyl ester
CID 44365487
methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 162645256
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
[2-(Cyclopentylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2337903

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 3607178) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)cc(OC)c2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is VPSUSWNGMJSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-5-29-20-8-7-16(11-21(20)30-6-2)9-10-24-22(25)15-31-23(26)17-12-18(27-3)14-19(13-17)28-4/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H,24,25).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 431.49 g/mol, XLogP of 3.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 3607178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).