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

C21H26N4O3 — CID 166602131

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccnc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N4O3/c1-16-3-2-6-22-18(16)13-24-7-9-25(10-8-24)14-21(26)23-12-17-4-5-19-20(11-17)28-15-27-19/h2-6,11H,7-10,12-15H2,1H3,(H,23,26)
InChIKeyCDUKHKCWUUKLQF-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.55
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide (PubChem CID 166602131) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
PubChem CID166602131
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccnc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N4O3/c1-16-3-2-6-22-18(16)13-24-7-9-25(10-8-24)14-21(26)23-12-17-4-5-19-20(11-17)28-15-27-19/h2-6,11H,7-10,12-15H2,1H3,(H,23,26)
InChIKeyCDUKHKCWUUKLQF-UHFFFAOYSA-N
XLogP1.55
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214507
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide (CID 166602131) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide is Cc1cccnc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is CDUKHKCWUUKLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-3-2-6-22-18(16)13-24-7-9-25(10-8-24)14-21(26)23-12-17-4-5-19-20(11-17)28-15-27-19/h2-6,11H,7-10,12-15H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 166602131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).