1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine

C24H36N2O3 — CID 997983

IUPAC1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H36N2O3/c1-27-21-14-23(29-3)22(28-2)13-20(21)15-25-4-6-26(7-5-25)24-18-9-16-8-17(11-18)12-19(24)10-16/h13-14,16-19,24H,4-12,15H2,1-3H3
InChIKeyNEZQAOXFDPNXNT-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.65
Rot. Bonds6

About 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine

1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 997983) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID997983
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H36N2O3/c1-27-21-14-23(29-3)22(28-2)13-20(21)15-25-4-6-26(7-5-25)24-18-9-16-8-17(11-18)12-19(24)10-16/h13-14,16-19,24H,4-12,15H2,1-3H3
InChIKeyNEZQAOXFDPNXNT-UHFFFAOYSA-N
XLogP3.65
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2-adamantyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1148367
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131768
1-(2-adamantyl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine
CID 23792304
1-[(1R,2S)-2-methoxycyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1361065
1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2902257
1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
1-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1126262
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 98124868
(2R,6R)-2,6-dimethyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]morpholine
CID 6556241
1-(2-adamantyl)-4-ethylpiperazine
CID 783904
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine (CID 997983) is 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine is COc1cc(OC)c(OC)cc1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is NEZQAOXFDPNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-27-21-14-23(29-3)22(28-2)13-20(21)15-25-4-6-26(7-5-25)24-18-9-16-8-17(11-18)12-19(24)10-16/h13-14,16-19,24H,4-12,15H2,1-3H3.
What are the key properties of 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine?
1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 400.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 997983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).