N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C22H29FN3O+ — CID 8704045

IUPACN-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O/c1-3-18-4-6-19(7-5-18)17(2)24-22(27)16-25-12-14-26(15-13-25)21-10-8-20(23)9-11-21/h4-11,17H,3,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyMXKQTPYSIZUGPM-KRWDZBQOSA-O
MW370.49 g/mol
LogP1.97
Rot. Bonds6

About N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8704045) has the molecular formula C22H29FN3O+ and a molecular weight of 370.49 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8704045
Molecular FormulaC22H29FN3O+
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC NameN-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O/c1-3-18-4-6-19(7-5-18)17(2)24-22(27)16-25-12-14-26(15-13-25)21-10-8-20(23)9-11-21/h4-11,17H,3,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyMXKQTPYSIZUGPM-KRWDZBQOSA-O
XLogP1.97
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346465
N-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 46654046
methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754516
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079
N-[1-(4-ethylphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 127122521
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8592298
2-[4-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719328

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 8704045) is N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is CCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is MXKQTPYSIZUGPM-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H28FN3O/c1-3-18-4-6-19(7-5-18)17(2)24-22(27)16-25-12-14-26(15-13-25)21-10-8-20(23)9-11-21/h4-11,17H,3,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 370.49 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8704045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).