2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide

C25H30N3O+ — CID 8725806

IUPAC2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H29N3O/c1-19-7-3-6-10-24(19)28-15-13-27(14-16-28)18-25(29)26-20(2)22-12-11-21-8-4-5-9-23(21)17-22/h3-12,17,20H,13-16,18H2,1-2H3,(H,26,29)/p+1/t20-/m1/s1
InChIKeyKLVYABKOHZOSPP-HXUWFJFHSA-O
MW388.54 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide

2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide (PubChem CID 8725806) has the molecular formula C25H30N3O+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
PubChem CID8725806
Molecular FormulaC25H30N3O+
Molecular Weight388.54 g/mol
Exact Mass388.24
IUPAC Name2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H29N3O/c1-19-7-3-6-10-24(19)28-15-13-27(14-16-28)18-25(29)26-20(2)22-12-11-21-8-4-5-9-23(21)17-22/h3-12,17,20H,13-16,18H2,1-2H3,(H,26,29)/p+1/t20-/m1/s1
InChIKeyKLVYABKOHZOSPP-HXUWFJFHSA-O
XLogP2.73
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 8528949
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687242
N-[(1S)-1-naphthalen-2-ylethyl]-2-[4,7,10-tris[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 102115111
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894626
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528960
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 9346851
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide?
The IUPAC name of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide (CID 8725806) is 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide?
The canonical SMILES for 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide is Cc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide?
The InChIKey is KLVYABKOHZOSPP-HXUWFJFHSA-O. The full InChI is InChI=1S/C25H29N3O/c1-19-7-3-6-10-24(19)28-15-13-27(14-16-28)18-25(29)26-20(2)22-12-11-21-8-4-5-9-23(21)17-22/h3-12,17,20H,13-16,18H2,1-2H3,(H,26,29)/p+1/t20-/m1/s1.
What are the key properties of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide?
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide is sourced from PubChem (CID 8725806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).