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

C23H29N3O3 — CID 8531374

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-18-3-5-19(6-4-18)14-24(2)23(27)16-26-11-9-25(10-12-26)15-20-7-8-21-22(13-20)29-17-28-21/h3-8,13H,9-12,14-17H2,1-2H3
InChIKeyPMASPFQJCICMAA-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.50
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 8531374) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID8531374
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-18-3-5-19(6-4-18)14-24(2)23(27)16-26-11-9-25(10-12-26)15-20-7-8-21-22(13-20)29-17-28-21/h3-8,13H,9-12,14-17H2,1-2H3
InChIKeyPMASPFQJCICMAA-UHFFFAOYSA-N
XLogP2.50
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9130486
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9034996
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 42858775
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (CID 8531374) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C)C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is PMASPFQJCICMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18-3-5-19(6-4-18)14-24(2)23(27)16-26-11-9-25(10-12-26)15-20-7-8-21-22(13-20)29-17-28-21/h3-8,13H,9-12,14-17H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 8531374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).