2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride

C26H39ClN2O3 — CID 45265294

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.Cl
InChIInChI=1S/C26H38N2O3.ClH/c1-25-14-20-13-21(15-25)17-26(16-20,19-25)18-24(29)31-12-11-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2;/h3-6,20-21H,7-19H2,1-2H3;1H/t20-,21+,25?,26?;
InChIKeyLLSWPNDYRZJIRK-IICFUVEDSA-N
MW463.06 g/mol
LogP4.78
Rot. Bonds7

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride (PubChem CID 45265294) has the molecular formula C26H39ClN2O3 and a molecular weight of 463.06 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
PubChem CID45265294
Molecular FormulaC26H39ClN2O3
Molecular Weight463.06 g/mol
Exact Mass462.26
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.Cl
InChIInChI=1S/C26H38N2O3.ClH/c1-25-14-20-13-21(15-25)17-26(16-20,19-25)18-24(29)31-12-11-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2;/h3-6,20-21H,7-19H2,1-2H3;1H/t20-,21+,25?,26?;
InChIKeyLLSWPNDYRZJIRK-IICFUVEDSA-N
XLogP4.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.06
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Nbump
CID 64622
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide Dihydrochloride
CID 45265256
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
CID 15818986
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
CID 45262459
N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
CID 45262467
N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}adamantane-1-carboxamide
CID 10250209
2-Adamantan-1-yl-N-[4-(3-morpholin-4-yl-propoxy)-phenyl]-acetamide
CID 45270006
(2R)-1-Cyclohexyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-methyl-2-phenyl-1-butanone
CID 57375967
1-(1-Adamantyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 4880390
Adamantan-1-yl-carbamic acid 2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl ester
CID 10597853
(2S)-1-[(adamantan-1-yl)carbonyl]-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}pyrrolidine-2-carboxamide
CID 16007004
(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 25266453

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride (CID 45265294) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride is COc1ccccc1N1CCN(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)CC1.Cl.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
The InChIKey is LLSWPNDYRZJIRK-IICFUVEDSA-N. The full InChI is InChI=1S/C26H38N2O3.ClH/c1-25-14-20-13-21(15-25)17-26(16-20,19-25)18-24(29)31-12-11-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2;/h3-6,20-21H,7-19H2,1-2H3;1H/t20-,21+,25?,26?;.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride?
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride has a molecular weight of 463.06 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride is sourced from PubChem (CID 45265294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).