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

C24H33N3O3 — CID 8531597

IUPACN-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3O3/c28-23(25-24-11-18-7-19(12-24)9-20(8-18)13-24)15-27-5-3-26(4-6-27)14-17-1-2-21-22(10-17)30-16-29-21/h1-2,10,18-20H,3-9,11-16H2,(H,25,28)
InChIKeyPZQRAWPRRVEGBB-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.62
Rot. Bonds5

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

N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide (PubChem CID 8531597) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
PubChem CID8531597
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC NameN-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3O3/c28-23(25-24-11-18-7-19(12-24)9-20(8-18)13-24)15-27-5-3-26(4-6-27)14-17-1-2-21-22(10-17)30-16-29-21/h1-2,10,18-20H,3-9,11-16H2,(H,25,28)
InChIKeyPZQRAWPRRVEGBB-UHFFFAOYSA-N
XLogP2.62
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
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-prop-2-enylacetamide
CID 3230361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2697732
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide (CID 8531597) is N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide?
The InChIKey is PZQRAWPRRVEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c28-23(25-24-11-18-7-19(12-24)9-20(8-18)13-24)15-27-5-3-26(4-6-27)14-17-1-2-21-22(10-17)30-16-29-21/h1-2,10,18-20H,3-9,11-16H2,(H,25,28).
What are the key properties of N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide?
N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8531597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).