[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C19H23ClN2O — CID 11934625

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H23ClN2O/c1-13-2-5-16(20)12-18(13)21-6-8-22(9-7-21)19(23)17-11-14-3-4-15(17)10-14/h2-5,12,14-15,17H,6-11H2,1H3/t14-,15+,17+/m1/s1
InChIKeyRLOWXYHVRGCUCN-VYDXJSESSA-N
MW330.86 g/mol
LogP3.51
Rot. Bonds2

About [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 11934625) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID11934625
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H23ClN2O/c1-13-2-5-16(20)12-18(13)21-6-8-22(9-7-21)19(23)17-11-14-3-4-15(17)10-14/h2-5,12,14-15,17H,6-11H2,1H3/t14-,15+,17+/m1/s1
InChIKeyRLOWXYHVRGCUCN-VYDXJSESSA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934624
(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11921940
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1S,2R)-1,2-dideuterio-2-(4-fluorophenyl)cyclopropyl]methanone;[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-1,2-dideuterio-2-(4-fluorophenyl)cyclopropyl]methanone
CID 161376797
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299393
(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18390497
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
CID 68729570
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 11915596
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940677
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 45012300

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 11934625) is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is RLOWXYHVRGCUCN-VYDXJSESSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-13-2-5-16(20)12-18(13)21-6-8-22(9-7-21)19(23)17-11-14-3-4-15(17)10-14/h2-5,12,14-15,17H,6-11H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 330.86 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11934625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).