2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C27H29N3O3 — CID 2812559

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H29N3O3/c31-26(28-18-21-11-12-24-25(17-21)33-20-32-24)19-29-13-15-30(16-14-29)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,17,27H,13-16,18-20H2,(H,28,31)
InChIKeyQMPKOGJYDLSOBL-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.44
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 2812559) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID2812559
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H29N3O3/c31-26(28-18-21-11-12-24-25(17-21)33-20-32-24)19-29-13-15-30(16-14-29)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,17,27H,13-16,18-20H2,(H,28,31)
InChIKeyQMPKOGJYDLSOBL-UHFFFAOYSA-N
XLogP3.44
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 46120400
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 2812559) is 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is QMPKOGJYDLSOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-26(28-18-21-11-12-24-25(17-21)33-20-32-24)19-29-13-15-30(16-14-29)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,17,27H,13-16,18-20H2,(H,28,31).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 2812559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).