2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

C23H37N3O+2 — CID 7450772

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H35N3O/c1-22(2)19-9-10-20(15-19)23(22,3)24-21(27)17-26-13-11-25(12-14-26)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+2/t19-,20+,23+/m0/s1
InChIKeyJXNSNYXXAYEPMB-MIZPHKNDSA-P
MW371.57 g/mol
LogP0.30
Rot. Bonds5

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 7450772) has the molecular formula C23H37N3O+2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID7450772
Molecular FormulaC23H37N3O+2
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H35N3O/c1-22(2)19-9-10-20(15-19)23(22,3)24-21(27)17-26-13-11-25(12-14-26)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+2/t19-,20+,23+/m0/s1
InChIKeyJXNSNYXXAYEPMB-MIZPHKNDSA-P
XLogP0.30
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450841
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450843
2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 23308818
benzyl-dimethyl-[2-oxo-2-[(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]azanium
CID 3624654
benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride
CID 52997660
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
2-(4-benzylpiperazin-1-yl)-N-[(1R,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98113866
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
furan-2-ylmethyl-[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450813
N-[(1S,2S,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]butanamide
CID 129405852
2-(furan-2-ylmethylamino)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450814
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-naphthalen-2-ylacetamide
CID 2697461

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (CID 7450772) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is JXNSNYXXAYEPMB-MIZPHKNDSA-P. The full InChI is InChI=1S/C23H35N3O/c1-22(2)19-9-10-20(15-19)23(22,3)24-21(27)17-26-13-11-25(12-14-26)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+2/t19-,20+,23+/m0/s1.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 371.57 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 7450772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).