[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate

C23H32N2O2 — CID 174683721

IUPAC[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate
SMILESCC12CC3CC(C)(C1)CC(N1CCN(OC(=O)c4ccccc4)CC1)(C3)C2
InChIInChI=1S/C23H32N2O2/c1-21-12-18-13-22(2,15-21)17-23(14-18,16-21)24-8-10-25(11-9-24)27-20(26)19-6-4-3-5-7-19/h3-7,18H,8-17H2,1-2H3
InChIKeyYHQQSDFGWFEUIP-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.12
Rot. Bonds3

About [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate

[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate (PubChem CID 174683721) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate
PubChem CID174683721
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate
SMILESCC12CC3CC(C)(C1)CC(N1CCN(OC(=O)c4ccccc4)CC1)(C3)C2
InChIInChI=1S/C23H32N2O2/c1-21-12-18-13-22(2,15-21)17-23(14-18,16-21)24-8-10-25(11-9-24)27-20(26)19-6-4-3-5-7-19/h3-7,18H,8-17H2,1-2H3
InChIKeyYHQQSDFGWFEUIP-UHFFFAOYSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 18629568
piperazin-1-yl 3-methylbenzoate
CID 175416876
(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
CID 12708317
1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
[7-(hydroxymethyl)-2-azaspiro[3.5]nonan-2-yl] benzoate
CID 174256242
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
(3,3-dimethoxypyrrolidin-1-yl) benzoate
CID 163774543
(4-ethenyl-4-hydroxypiperidin-1-yl) benzoate
CID 163590605
[(3R)-2-hydroxy-4-oxa-7-azaspiro[2.5]octan-7-yl] benzoate
CID 163821924
(4-carbamoyloxy-3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 139790013
1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea
CID 2873785
(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077370

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate?
The IUPAC name of [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate (CID 174683721) is [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate.
What is the SMILES notation for [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate?
The canonical SMILES for [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate is CC12CC3CC(C)(C1)CC(N1CCN(OC(=O)c4ccccc4)CC1)(C3)C2.
What is the InChIKey of [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate?
The InChIKey is YHQQSDFGWFEUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-21-12-18-13-22(2,15-21)17-23(14-18,16-21)24-8-10-25(11-9-24)27-20(26)19-6-4-3-5-7-19/h3-7,18H,8-17H2,1-2H3.
What are the key properties of [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate?
[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate has a molecular weight of 368.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate is sourced from PubChem (CID 174683721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).