N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide

C20H24N2O7 — CID 108540155

IUPACN-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
SMILESCOc1ccc(CCC(=O)NCCNC(=O)c2cc(O)c(O)c(O)c2)cc1OC
InChIInChI=1S/C20H24N2O7/c1-28-16-5-3-12(9-17(16)29-2)4-6-18(25)21-7-8-22-20(27)13-10-14(23)19(26)15(24)11-13/h3,5,9-11,23-24,26H,4,6-8H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyHCIPWKHRACYHIL-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.30
Rot. Bonds9

About N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide

N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide (PubChem CID 108540155) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
PubChem CID108540155
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC NameN-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
SMILESCOc1ccc(CCC(=O)NCCNC(=O)c2cc(O)c(O)c(O)c2)cc1OC
InChIInChI=1S/C20H24N2O7/c1-28-16-5-3-12(9-17(16)29-2)4-6-18(25)21-7-8-22-20(27)13-10-14(23)19(26)15(24)11-13/h3,5,9-11,23-24,26H,4,6-8H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyHCIPWKHRACYHIL-UHFFFAOYSA-N
XLogP1.30
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-2-hydroxybenzamide
CID 108540073
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
CID 108539137
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929432
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538969
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide (CID 108540155) is N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide is COc1ccc(CCC(=O)NCCNC(=O)c2cc(O)c(O)c(O)c2)cc1OC.
What is the InChIKey of N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The InChIKey is HCIPWKHRACYHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-28-16-5-3-12(9-17(16)29-2)4-6-18(25)21-7-8-22-20(27)13-10-14(23)19(26)15(24)11-13/h3,5,9-11,23-24,26H,4,6-8H2,1-2H3,(H,21,25)(H,22,27).
What are the key properties of N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide has a molecular weight of 404.42 g/mol, XLogP of 1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108540155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).