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

C22H28N4O3 — CID 109001489

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N4O3/c1-24(9-6-18-4-7-23-8-5-18)22(27)16-26-12-10-25(11-13-26)15-19-2-3-20-21(14-19)29-17-28-20/h2-5,7-8,14H,6,9-13,15-17H2,1H3
InChIKeyKCHWKGDUACOWPR-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.63
Rot. Bonds7

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 109001489) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID109001489
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N4O3/c1-24(9-6-18-4-7-23-8-5-18)22(27)16-26-12-10-25(11-13-26)15-19-2-3-20-21(14-19)29-17-28-20/h2-5,7-8,14H,6,9-13,15-17H2,1H3
InChIKeyKCHWKGDUACOWPR-UHFFFAOYSA-N
XLogP1.63
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
2-(azocan-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 90649983
N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108947159
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001593
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-(4-aminopiperidin-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 79328384
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide (CID 109001489) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide is CN(CCc1ccncc1)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is KCHWKGDUACOWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24(9-6-18-4-7-23-8-5-18)22(27)16-26-12-10-25(11-13-26)15-19-2-3-20-21(14-19)29-17-28-20/h2-5,7-8,14H,6,9-13,15-17H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 109001489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).