N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C22H30N3O+ — CID 9345025

IUPACN-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESCCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O/c1-2-9-21(19-10-5-3-6-11-19)23-22(26)18-24-14-16-25(17-15-24)20-12-7-4-8-13-20/h3-8,10-13,21H,2,9,14-18H2,1H3,(H,23,26)/p+1/t21-/m0/s1
InChIKeyCAPQHDKWCGWGMW-NRFANRHFSA-O
MW352.50 g/mol
LogP2.05
Rot. Bonds7

About N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 9345025) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID9345025
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC NameN-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESCCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O/c1-2-9-21(19-10-5-3-6-11-19)23-22(26)18-24-14-16-25(17-15-24)20-12-7-4-8-13-20/h3-8,10-13,21H,2,9,14-18H2,1H3,(H,23,26)/p+1/t21-/m0/s1
InChIKeyCAPQHDKWCGWGMW-NRFANRHFSA-O
XLogP2.05
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346465
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346720
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8691263
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346590
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9223397
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 9345025) is N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is CCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is CAPQHDKWCGWGMW-NRFANRHFSA-O. The full InChI is InChI=1S/C22H29N3O/c1-2-9-21(19-10-5-3-6-11-19)23-22(26)18-24-14-16-25(17-15-24)20-12-7-4-8-13-20/h3-8,10-13,21H,2,9,14-18H2,1H3,(H,23,26)/p+1/t21-/m0/s1.
What are the key properties of N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 352.50 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 9345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).