N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide

C21H26N2O5 — CID 109022589

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
SMILESCOc1ccc(CCNCCC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H26N2O5/c1-25-17-5-3-15(11-19(17)26-2)7-9-22-10-8-21(24)23-13-16-4-6-18-20(12-16)28-14-27-18/h3-6,11-12,22H,7-10,13-14H2,1-2H3,(H,23,24)
InChIKeyYCZCILVNCBUXIW-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.27
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide (PubChem CID 109022589) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
PubChem CID109022589
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
SMILESCOc1ccc(CCNCCC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H26N2O5/c1-25-17-5-3-15(11-19(17)26-2)7-9-22-10-8-21(24)23-13-16-4-6-18-20(12-16)28-14-27-18/h3-6,11-12,22H,7-10,13-14H2,1-2H3,(H,23,24)
InChIKeyYCZCILVNCBUXIW-UHFFFAOYSA-N
XLogP2.27
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027867
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9321879
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide (CID 109022589) is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide is COc1ccc(CCNCCC(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide?
The InChIKey is YCZCILVNCBUXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-25-17-5-3-15(11-19(17)26-2)7-9-22-10-8-21(24)23-13-16-4-6-18-20(12-16)28-14-27-18/h3-6,11-12,22H,7-10,13-14H2,1-2H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide has a molecular weight of 386.45 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide is sourced from PubChem (CID 109022589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).