2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide

C28H36N4O4 — CID 84562402

IUPAC2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CC1
InChIInChI=1S/C28H36N4O4/c1-20-4-3-5-21(2)28(20)29-26(33)18-32(23-7-8-23)11-10-27(34)31-14-12-30(13-15-31)17-22-6-9-24-25(16-22)36-19-35-24/h3-6,9,16,23H,7-8,10-15,17-19H2,1-2H3,(H,29,33)
InChIKeyYGCHGFKZJIGJMY-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.17
Rot. Bonds9

About 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide

2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 84562402) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID84562402
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CC1
InChIInChI=1S/C28H36N4O4/c1-20-4-3-5-21(2)28(20)29-26(33)18-32(23-7-8-23)11-10-27(34)31-14-12-30(13-15-31)17-22-6-9-24-25(16-22)36-19-35-24/h3-6,9,16,23H,7-8,10-15,17-19H2,1-2H3,(H,29,33)
InChIKeyYGCHGFKZJIGJMY-UHFFFAOYSA-N
XLogP3.17
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 109029257
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
2-[cyclopropyl-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 84562381
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylanilino)propan-1-one
CID 109029217
4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid
CID 84566498
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 84566512
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide (CID 84562402) is 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CC1.
What is the InChIKey of 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is YGCHGFKZJIGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-20-4-3-5-21(2)28(20)29-26(33)18-32(23-7-8-23)11-10-27(34)31-14-12-30(13-15-31)17-22-6-9-24-25(16-22)36-19-35-24/h3-6,9,16,23H,7-8,10-15,17-19H2,1-2H3,(H,29,33).
What are the key properties of 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide?
2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 84562402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).