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

C22H33N3O — CID 98755354

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C22H33N3O/c1-16-5-3-4-6-21(16)25-11-9-24(10-12-25)15-22(26)23-17(2)20-14-18-7-8-19(20)13-18/h3-6,17-20H,7-15H2,1-2H3,(H,23,26)/t17-,18-,19-,20-/m0/s1
InChIKeyACTLAOIGXNASPM-MUGJNUQGSA-N
MW355.53 g/mol
LogP3.06
Rot. Bonds5

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

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 98755354) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
PubChem CID98755354
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C22H33N3O/c1-16-5-3-4-6-21(16)25-11-9-24(10-12-25)15-22(26)23-17(2)20-14-18-7-8-19(20)13-18/h3-6,17-20H,7-15H2,1-2H3,(H,23,26)/t17-,18-,19-,20-/m0/s1
InChIKeyACTLAOIGXNASPM-MUGJNUQGSA-N
XLogP3.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750861
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 98161251
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-[(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
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113999
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-(2-methylbenzimidazol-1-yl)acetamide
CID 3975167
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725812
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (CID 98755354) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is Cc1ccccc1N1CCN(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The InChIKey is ACTLAOIGXNASPM-MUGJNUQGSA-N. The full InChI is InChI=1S/C22H33N3O/c1-16-5-3-4-6-21(16)25-11-9-24(10-12-25)15-22(26)23-17(2)20-14-18-7-8-19(20)13-18/h3-6,17-20H,7-15H2,1-2H3,(H,23,26)/t17-,18-,19-,20-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 355.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 98755354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).