1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one

C18H27ClN2O2 — CID 108570247

IUPAC1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H27ClN2O2/c1-12(19)16(22)20-2-4-21(5-3-20)17(23)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3
InChIKeyCTTUCRCMIGACRJ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.50
Rot. Bonds2

About 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one (PubChem CID 108570247) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
PubChem CID108570247
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H27ClN2O2/c1-12(19)16(22)20-2-4-21(5-3-20)17(23)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3
InChIKeyCTTUCRCMIGACRJ-UHFFFAOYSA-N
XLogP2.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838853
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-adamantyl(azepan-1-yl)methanone
CID 2838808
1-adamantyl-[4-(1-aminoethyl)piperidin-1-yl]methanone
CID 63594641
1-adamantyl-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110725415
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108536065
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108570242
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98129534
1-adamantyl(piperazin-1-yl)methanone;hydrochloride
CID 17233942
1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
CID 19387509

Frequently Asked Questions

What is the IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one (CID 108570247) is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one is CC(Cl)C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one?
The InChIKey is CTTUCRCMIGACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-12(19)16(22)20-2-4-21(5-3-20)17(23)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3.
What are the key properties of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one?
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one has a molecular weight of 338.88 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 108570247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).