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

C21H31N3O — CID 98161251

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCN(c2ccccc2)CC1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H31N3O/c1-16(20-14-17-7-8-18(20)13-17)22-21(25)15-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-6,16-18,20H,7-15H2,1H3,(H,22,25)/t16-,17+,18+,20+/m0/s1
InChIKeyFGYBDRKAZXLPSV-JRBPQWBISA-N
MW341.50 g/mol
LogP2.75
Rot. Bonds5

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

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 98161251) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID98161251
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCN(c2ccccc2)CC1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H31N3O/c1-16(20-14-17-7-8-18(20)13-17)22-21(25)15-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-6,16-18,20H,7-15H2,1H3,(H,22,25)/t16-,17+,18+,20+/m0/s1
InChIKeyFGYBDRKAZXLPSV-JRBPQWBISA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 98755354
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750861
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 98124247
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 6981850
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 98219029
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113999
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323893
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 46696842
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-phenyltriazol-4-yl)acetamide
CID 98785968

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 98161251) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide is C[C@H](NC(=O)CN1CCN(c2ccccc2)CC1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is FGYBDRKAZXLPSV-JRBPQWBISA-N. The full InChI is InChI=1S/C21H31N3O/c1-16(20-14-17-7-8-18(20)13-17)22-21(25)15-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-6,16-18,20H,7-15H2,1H3,(H,22,25)/t16-,17+,18+,20+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 341.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 98161251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).