2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C22H27ClN3O+ — CID 2122916

IUPAC2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2Cl)CC1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H26ClN3O/c23-19-9-3-4-11-21(19)26-14-12-25(13-15-26)16-22(27)24-20-10-5-7-17-6-1-2-8-18(17)20/h1-4,6,8-9,11,20H,5,7,10,12-16H2,(H,24,27)/p+1/t20-/m0/s1
InChIKeyXCOBWSXJZRXPRS-FQEVSTJZSA-O
MW384.93 g/mol
LogP2.24
Rot. Bonds4

About 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 2122916) has the molecular formula C22H27ClN3O+ and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID2122916
Molecular FormulaC22H27ClN3O+
Molecular Weight384.93 g/mol
Exact Mass384.18
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2Cl)CC1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H26ClN3O/c23-19-9-3-4-11-21(19)26-14-12-25(13-15-26)16-22(27)24-20-10-5-7-17-6-1-2-8-18(17)20/h1-4,6,8-9,11,20H,5,7,10,12-16H2,(H,24,27)/p+1/t20-/m0/s1
InChIKeyXCOBWSXJZRXPRS-FQEVSTJZSA-O
XLogP2.24
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2409447
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2122910
2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2410577
2-(2,6-dichlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2543502
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 2573315
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30389296
methyl-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-[(2-piperidin-1-ylphenyl)methyl]azanium
CID 9296476
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 6596911
3-phenothiazin-10-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2338826
2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7826024
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 11918851
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 2122916) is 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccccc2Cl)CC1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is XCOBWSXJZRXPRS-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H26ClN3O/c23-19-9-3-4-11-21(19)26-14-12-25(13-15-26)16-22(27)24-20-10-5-7-17-6-1-2-8-18(17)20/h1-4,6,8-9,11,20H,5,7,10,12-16H2,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 384.93 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 2122916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).