N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C19H28N3O+ — CID 50904601

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H27N3O/c23-19(20-18-13-15-6-7-16(18)12-15)14-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2,(H,20,23)/p+1/t15-,16+,18+/m1/s1
InChIKeyCLOWUFKXQWNTMG-RYRKJORJSA-O
MW314.45 g/mol
LogP0.70
Rot. Bonds4

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 50904601) has the molecular formula C19H28N3O+ and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID50904601
Molecular FormulaC19H28N3O+
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C19H27N3O/c23-19(20-18-13-15-6-7-16(18)12-15)14-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2,(H,20,23)/p+1/t15-,16+,18+/m1/s1
InChIKeyCLOWUFKXQWNTMG-RYRKJORJSA-O
XLogP0.70
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
CID 11861973
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
2-(4-benzylpiperazin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 21383089
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 11877898
N-(2-bicyclo[2.2.1]heptanyl)-3-phenylsulfanylpropanamide
CID 2899831
N-(2-phenylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2653965
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 40823711
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chlorophenyl)acetamide
CID 100631226
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 50904601) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is CLOWUFKXQWNTMG-RYRKJORJSA-O. The full InChI is InChI=1S/C19H27N3O/c23-19(20-18-13-15-6-7-16(18)12-15)14-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2,(H,20,23)/p+1/t15-,16+,18+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 314.45 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 50904601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).