(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone

C18H24ClN2O+ — CID 7108846

IUPAC(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H23ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/p+1/t15-/m1/s1
InChIKeyKJEAZMMNNREOQT-OAHLLOKOSA-O
MW319.86 g/mol
LogP2.04
Rot. Bonds3

About (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone

(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7108846) has the molecular formula C18H24ClN2O+ and a molecular weight of 319.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
PubChem CID7108846
Molecular FormulaC18H24ClN2O+
Molecular Weight319.86 g/mol
Exact Mass319.16
IUPAC Name(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H23ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/p+1/t15-/m1/s1
InChIKeyKJEAZMMNNREOQT-OAHLLOKOSA-O
XLogP2.04
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108845
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 7344639
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6970799
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 11896899
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190
(3-chlorophenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 141178418
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone (CID 7108846) is (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is KJEAZMMNNREOQT-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H23ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/p+1/t15-/m1/s1.
What are the key properties of (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone?
(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 319.86 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7108846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).