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

C17H33N3O+2 — CID 7450841

IUPAC2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESC[NH+]1CC[NH+](CC(=O)N[C@]2(C)[C@H]3CC[C@H](C3)C2(C)C)CC1
InChIInChI=1S/C17H31N3O/c1-16(2)13-5-6-14(11-13)17(16,3)18-15(21)12-20-9-7-19(4)8-10-20/h13-14H,5-12H2,1-4H3,(H,18,21)/p+2/t13-,14+,17-/m1/s1
InChIKeyXPFLSDZPNQYQTE-JKIFEVAISA-P
MW295.47 g/mol
LogP-1.27
Rot. Bonds3

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

2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 7450841) has the molecular formula C17H33N3O+2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID7450841
Molecular FormulaC17H33N3O+2
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESC[NH+]1CC[NH+](CC(=O)N[C@]2(C)[C@H]3CC[C@H](C3)C2(C)C)CC1
InChIInChI=1S/C17H31N3O/c1-16(2)13-5-6-14(11-13)17(16,3)18-15(21)12-20-9-7-19(4)8-10-20/h13-14H,5-12H2,1-4H3,(H,18,21)/p+2/t13-,14+,17-/m1/s1
InChIKeyXPFLSDZPNQYQTE-JKIFEVAISA-P
XLogP-1.27
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 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) is 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is C[NH+]1CC[NH+](CC(=O)N[C@]2(C)[C@H]3CC[C@H](C3)C2(C)C)CC1.
What is the InChIKey of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is XPFLSDZPNQYQTE-JKIFEVAISA-P. The full InChI is InChI=1S/C17H31N3O/c1-16(2)13-5-6-14(11-13)17(16,3)18-15(21)12-20-9-7-19(4)8-10-20/h13-14H,5-12H2,1-4H3,(H,18,21)/p+2/t13-,14+,17-/m1/s1.
What are the key properties of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 295.47 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 7450841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).