2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C20H28N2O — CID 3117541

IUPAC2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CC4CCC3C4)CC2)c1C
InChIInChI=1S/C20H28N2O/c1-14-4-3-5-19(15(14)2)21-8-10-22(11-9-21)20(23)18-13-16-6-7-17(18)12-16/h3-5,16-18H,6-13H2,1-2H3
InChIKeyTVCPFXRYXOOVCW-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.39
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 3117541) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID3117541
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CC4CCC3C4)CC2)c1C
InChIInChI=1S/C20H28N2O/c1-14-4-3-5-19(15(14)2)21-8-10-22(11-9-21)20(23)18-13-16-6-7-17(18)12-16/h3-5,16-18H,6-13H2,1-2H3
InChIKeyTVCPFXRYXOOVCW-UHFFFAOYSA-N
XLogP3.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
CID 110854393
N-tert-butyl-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109139052
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6981925
4-[4-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]benzamide
CID 98762392
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259305
[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 125443903
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17081187

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 3117541) is 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CC4CCC3C4)CC2)c1C.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is TVCPFXRYXOOVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-14-4-3-5-19(15(14)2)21-8-10-22(11-9-21)20(23)18-13-16-6-7-17(18)12-16/h3-5,16-18H,6-13H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 312.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3117541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).