1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one

C20H31ClN2O2 — CID 108568029

IUPAC1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
SMILESO=C(CCCCl)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H31ClN2O2/c21-3-1-2-18(24)22-4-6-23(7-5-22)19(25)14-20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,1-14H2
InChIKeyOOJOSTPSVRERKP-UHFFFAOYSA-N
MW366.93 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one

1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one (PubChem CID 108568029) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
PubChem CID108568029
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
SMILESO=C(CCCCl)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H31ClN2O2/c21-3-1-2-18(24)22-4-6-23(7-5-22)19(25)14-20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,1-14H2
InChIKeyOOJOSTPSVRERKP-UHFFFAOYSA-N
XLogP3.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.28
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-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]-4-chlorobutanamide
CID 108564224
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534519
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108570242
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545367
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
4-chloro-1-(4-cyclopropylpiperazin-1-yl)butan-1-one
CID 63308048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one (CID 108568029) is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one is O=C(CCCCl)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one?
The InChIKey is OOJOSTPSVRERKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c21-3-1-2-18(24)22-4-6-23(7-5-22)19(25)14-20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,1-14H2.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one?
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one has a molecular weight of 366.93 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one is sourced from PubChem (CID 108568029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).