2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride

C24H36Cl2N2O3 — CID 45262390

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-28-22-5-3-2-4-21(22)26-8-6-25(7-9-26)10-11-29-23(27)24-15-18-12-19(16-24)14-20(13-18)17-24;;/h2-5,18-20H,6-17H2,1H3;2*1H
InChIKeyUXWQUHZWXKNGMW-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.42
Rot. Bonds6

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride

2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride (PubChem CID 45262390) has the molecular formula C24H36Cl2N2O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride
PubChem CID45262390
Molecular FormulaC24H36Cl2N2O3
Molecular Weight471.47 g/mol
Exact Mass470.21
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-28-22-5-3-2-4-21(22)26-8-6-25(7-9-26)10-11-29-23(27)24-15-18-12-19(16-24)14-20(13-18)17-24;;/h2-5,18-20H,6-17H2,1H3;2*1H
InChIKeyUXWQUHZWXKNGMW-UHFFFAOYSA-N
XLogP4.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.42
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
(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
CID 45262364
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride (CID 45262390) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride is COc1ccccc1N1CCN(CCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride?
The InChIKey is UXWQUHZWXKNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3.2ClH/c1-28-22-5-3-2-4-21(22)26-8-6-25(7-9-26)10-11-29-23(27)24-15-18-12-19(16-24)14-20(13-18)17-24;;/h2-5,18-20H,6-17H2,1H3;2*1H.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride?
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 4.42, 6 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 adamantane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 45262390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).