1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one

C18H27ClN2O2 — CID 108570242

IUPAC1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H27ClN2O2/c19-2-1-16(22)20-3-5-21(6-4-20)17(23)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2
InChIKeyLKKLHYFNEGYUOQ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.50
Rot. Bonds3

About 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one (PubChem CID 108570242) 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]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
PubChem CID108570242
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H27ClN2O2/c19-2-1-16(22)20-3-5-21(6-4-20)17(23)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2
InChIKeyLKKLHYFNEGYUOQ-UHFFFAOYSA-N
XLogP2.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108536861
1-adamantyl(azepan-1-yl)methanone
CID 2838808
1-adamantyl(piperazin-1-yl)methanone;hydrochloride
CID 17233942
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide
CID 171342395
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670
[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-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
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]-3-chloropropan-1-one?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one (CID 108570242) is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one is O=C(CCCl)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
The InChIKey is LKKLHYFNEGYUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c19-2-1-16(22)20-3-5-21(6-4-20)17(23)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2.
What are the key properties of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one has a molecular weight of 338.88 g/mol, XLogP of 2.50, 3 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]-3-chloropropan-1-one is sourced from PubChem (CID 108570242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).