1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone

C22H31N2O+ — CID 7440853

IUPAC1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESC=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)CC1
InChIInChI=1S/C22H30N2O/c1-17(2)20-6-4-19(5-7-20)16-23-12-14-24(15-13-23)22-10-8-21(9-11-22)18(3)25/h4,8-11,20H,1,5-7,12-16H2,2-3H3/p+1/t20-/m0/s1
InChIKeyRTQLAEOHRBJJQB-FQEVSTJZSA-O
MW339.50 g/mol
LogP2.90
Rot. Bonds5

About 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone

1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone (PubChem CID 7440853) has the molecular formula C22H31N2O+ and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
PubChem CID7440853
Molecular FormulaC22H31N2O+
Molecular Weight339.50 g/mol
Exact Mass339.24
IUPAC Name1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESC=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)CC1
InChIInChI=1S/C22H30N2O/c1-17(2)20-6-4-19(5-7-20)16-23-12-14-24(15-13-23)22-10-8-21(9-11-22)18(3)25/h4,8-11,20H,1,5-7,12-16H2,2-3H3/p+1/t20-/m0/s1
InChIKeyRTQLAEOHRBJJQB-FQEVSTJZSA-O
XLogP2.90
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11930167
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylcyclohexene
CID 71343459
1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 9243905
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 2470381
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7594281
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone (CID 7440853) is 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone is C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The InChIKey is RTQLAEOHRBJJQB-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H30N2O/c1-17(2)20-6-4-19(5-7-20)16-23-12-14-24(15-13-23)22-10-8-21(9-11-22)18(3)25/h4,8-11,20H,1,5-7,12-16H2,2-3H3/p+1/t20-/m0/s1.
What are the key properties of 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone has a molecular weight of 339.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone is sourced from PubChem (CID 7440853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).