2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone

C20H26Cl2N2O — CID 19295318

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H26Cl2N2O/c21-18-4-3-16(19(22)12-18)13-23-5-7-24(8-6-23)20(25)11-17-10-14-1-2-15(17)9-14/h3-4,12,14-15,17H,1-2,5-11,13H2
InChIKeyGBJCZKQDZLQYQB-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.46
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19295318) has the molecular formula C20H26Cl2N2O and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19295318
Molecular FormulaC20H26Cl2N2O
Molecular Weight381.35 g/mol
Exact Mass380.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H26Cl2N2O/c21-18-4-3-16(19(22)12-18)13-23-5-7-24(8-6-23)20(25)11-17-10-14-1-2-15(17)9-14/h3-4,12,14-15,17H,1-2,5-11,13H2
InChIKeyGBJCZKQDZLQYQB-UHFFFAOYSA-N
XLogP4.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone (CID 19295318) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is GBJCZKQDZLQYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O/c21-18-4-3-16(19(22)12-18)13-23-5-7-24(8-6-23)20(25)11-17-10-14-1-2-15(17)9-14/h3-4,12,14-15,17H,1-2,5-11,13H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 381.35 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19295318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).