2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H31N3O2+2 — CID 8804598

IUPAC2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc3ccccc23)CC1)NC[C@H]1CCCO1
InChIInChI=1S/C22H29N3O2/c26-22(23-15-20-8-4-14-27-20)17-25-12-10-24(11-13-25)16-19-7-3-6-18-5-1-2-9-21(18)19/h1-3,5-7,9,20H,4,8,10-17H2,(H,23,26)/p+2/t20-/m1/s1
InChIKeyYBJLWLKONFZHPP-HXUWFJFHSA-P
MW369.51 g/mol
LogP-0.58
Rot. Bonds6

About 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 8804598) has the molecular formula C22H31N3O2+2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID8804598
Molecular FormulaC22H31N3O2+2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc3ccccc23)CC1)NC[C@H]1CCCO1
InChIInChI=1S/C22H29N3O2/c26-22(23-15-20-8-4-14-27-20)17-25-12-10-24(11-13-25)16-19-7-3-6-18-5-1-2-9-21(18)19/h1-3,5-7,9,20H,4,8,10-17H2,(H,23,26)/p+2/t20-/m1/s1
InChIKeyYBJLWLKONFZHPP-HXUWFJFHSA-P
XLogP-0.58
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8692224
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9046873
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8596788
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 3980497
2-[2-(aminomethyl)phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 81318520
3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 133209775
2-benzo[e][1]benzofuran-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7964651
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40782623
2-(1H-indol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30385068

Frequently Asked Questions

What is the IUPAC name of 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 8804598) is 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccc3ccccc23)CC1)NC[C@H]1CCCO1.
What is the InChIKey of 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is YBJLWLKONFZHPP-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H29N3O2/c26-22(23-15-20-8-4-14-27-20)17-25-12-10-24(11-13-25)16-19-7-3-6-18-5-1-2-9-21(18)19/h1-3,5-7,9,20H,4,8,10-17H2,(H,23,26)/p+2/t20-/m1/s1.
What are the key properties of 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 369.51 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 8804598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).