2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C22H35N3O3+2 — CID 11929235

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CCC[C@@H]1C
InChIInChI=1S/C22H33N3O3/c1-16-4-3-5-19(17(16)2)23-22(26)14-25-10-8-24(9-11-25)13-18-6-7-20-21(12-18)28-15-27-20/h6-7,12,16-17,19H,3-5,8-11,13-15H2,1-2H3,(H,23,26)/p+2/t16-,17+,19-/m0/s1
InChIKeyFPJCKRSBJXCXNH-SCTDSRPQSA-P
MW389.54 g/mol
LogP-0.36
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11929235) has the molecular formula C22H35N3O3+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11929235
Molecular FormulaC22H35N3O3+2
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CCC[C@@H]1C
InChIInChI=1S/C22H33N3O3/c1-16-4-3-5-19(17(16)2)23-22(26)14-25-10-8-24(9-11-25)13-18-6-7-20-21(12-18)28-15-27-20/h6-7,12,16-17,19H,3-5,8-11,13-15H2,1-2H3,(H,23,26)/p+2/t16-,17+,19-/m0/s1
InChIKeyFPJCKRSBJXCXNH-SCTDSRPQSA-P
XLogP-0.36
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
2-(3,4-dichlorophenyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 18206629
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8531390

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11929235) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@@H](NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CCC[C@@H]1C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is FPJCKRSBJXCXNH-SCTDSRPQSA-P. The full InChI is InChI=1S/C22H33N3O3/c1-16-4-3-5-19(17(16)2)23-22(26)14-25-10-8-24(9-11-25)13-18-6-7-20-21(12-18)28-15-27-20/h6-7,12,16-17,19H,3-5,8-11,13-15H2,1-2H3,(H,23,26)/p+2/t16-,17+,19-/m0/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 389.54 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11929235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).