N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide

C23H29N3O5 — CID 8720971

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-28-19-5-4-18(12-21(19)29-2)14-25-7-9-26(10-8-25)15-23(27)24-13-17-3-6-20-22(11-17)31-16-30-20/h3-6,11-12H,7-10,13-16H2,1-2H3,(H,24,27)
InChIKeyZBCNGCLWHJEDPB-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.87
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 8720971) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID8720971
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-28-19-5-4-18(12-21(19)29-2)14-25-7-9-26(10-8-25)15-23(27)24-13-17-3-6-20-22(11-17)31-16-30-20/h3-6,11-12H,7-10,13-16H2,1-2H3,(H,24,27)
InChIKeyZBCNGCLWHJEDPB-UHFFFAOYSA-N
XLogP1.87
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
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)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 8720971) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is ZBCNGCLWHJEDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-28-19-5-4-18(12-21(19)29-2)14-25-7-9-26(10-8-25)15-23(27)24-13-17-3-6-20-22(11-17)31-16-30-20/h3-6,11-12H,7-10,13-16H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 8720971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).