[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone

C22H27ClN2O2 — CID 41246370

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H27ClN2O2/c23-19-3-1-18(2-4-19)20(26)24-5-7-25(8-6-24)21(27)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17H,5-14H2
InChIKeyOMXODAGKJBSNJF-UHFFFAOYSA-N
MW386.92 g/mol
LogP3.84
Rot. Bonds2

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 41246370) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID41246370
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H27ClN2O2/c23-19-3-1-18(2-4-19)20(26)24-5-7-25(8-6-24)21(27)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17H,5-14H2
InChIKeyOMXODAGKJBSNJF-UHFFFAOYSA-N
XLogP3.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110809208
1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 2948026
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108543820
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292618
2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358987
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547145
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
1-adamantyl(azepan-1-yl)methanone
CID 2838808

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone (CID 41246370) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is OMXODAGKJBSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c23-19-3-1-18(2-4-19)20(26)24-5-7-25(8-6-24)21(27)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17H,5-14H2.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 386.92 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 41246370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).