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

C21H30ClN2O+ — CID 21174278

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN2O/c22-19-5-2-15(3-6-19)14-24-9-7-20(8-10-24)23-21(25)13-18-12-16-1-4-17(18)11-16/h2-3,5-6,16-18,20H,1,4,7-14H2,(H,23,25)/p+1/t16-,17-,18+/m1/s1
InChIKeyYUPJRMFNSDBRKY-KURKYZTESA-O
MW361.94 g/mol
LogP2.83
Rot. Bonds5

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

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide (PubChem CID 21174278) has the molecular formula C21H30ClN2O+ and a molecular weight of 361.94 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
PubChem CID21174278
Molecular FormulaC21H30ClN2O+
Molecular Weight361.94 g/mol
Exact Mass361.20
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN2O/c22-19-5-2-15(3-6-19)14-24-9-7-20(8-10-24)23-21(25)13-18-12-16-1-4-17(18)11-16/h2-3,5-6,16-18,20H,1,4,7-14H2,(H,23,25)/p+1/t16-,17-,18+/m1/s1
InChIKeyYUPJRMFNSDBRKY-KURKYZTESA-O
XLogP2.83
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
CID 8590176
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-oxocyclohexyl)acetamide
CID 43652801
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-bromocyclohexyl)acetamide
CID 114309119
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 11946482
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031304
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 18558210
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide (CID 21174278) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide is O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide?
The InChIKey is YUPJRMFNSDBRKY-KURKYZTESA-O. The full InChI is InChI=1S/C21H29ClN2O/c22-19-5-2-15(3-6-19)14-24-9-7-20(8-10-24)23-21(25)13-18-12-16-1-4-17(18)11-16/h2-3,5-6,16-18,20H,1,4,7-14H2,(H,23,25)/p+1/t16-,17-,18+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide has a molecular weight of 361.94 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide is sourced from PubChem (CID 21174278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).