2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate

C21H26N2O6 — CID 2352182

IUPAC2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate
SMILESCOc1cc(C(=O)NCCOC(=O)c2cccc(N(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6/c1-23(2)16-8-6-7-14(11-16)21(25)29-10-9-22-20(24)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-8,11-13H,9-10H2,1-5H3,(H,22,24)
InChIKeySPOBMYWAHCZDIK-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.37
Rot. Bonds9

About 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate

2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate (PubChem CID 2352182) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate
PubChem CID2352182
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate
SMILESCOc1cc(C(=O)NCCOC(=O)c2cccc(N(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6/c1-23(2)16-8-6-7-14(11-16)21(25)29-10-9-22-20(24)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-8,11-13H,9-10H2,1-5H3,(H,22,24)
InChIKeySPOBMYWAHCZDIK-UHFFFAOYSA-N
XLogP2.37
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride
CID 2830245
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
3-(dimethylamino)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 110795180
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
N-[2-(2,3-dimethoxyphenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113101923
N-[2-(2-ethylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 113099864
N-[2-(N-ethyl-3-methylanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 8909756
3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101112
N'-[3-(dimethylamino)benzoyl]-3-methoxy-4-methylbenzohydrazide
CID 26831201

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate?
The IUPAC name of 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate (CID 2352182) is 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate.
What is the SMILES notation for 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate?
The canonical SMILES for 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate is COc1cc(C(=O)NCCOC(=O)c2cccc(N(C)C)c2)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate?
The InChIKey is SPOBMYWAHCZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-23(2)16-8-6-7-14(11-16)21(25)29-10-9-22-20(24)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-8,11-13H,9-10H2,1-5H3,(H,22,24).
What are the key properties of 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate?
2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate has a molecular weight of 402.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 2352182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).