3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride

C25H38Cl2N2O3 — CID 45262372

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H36N2O3.2ClH/c1-29-23-6-3-2-5-22(23)27-10-8-26(9-11-27)7-4-12-30-24(28)25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3;2*1H
InChIKeyXBZNZNBLRDKFIG-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.81
Rot. Bonds7

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride

3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride (PubChem CID 45262372) has the molecular formula C25H38Cl2N2O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
PubChem CID45262372
Molecular FormulaC25H38Cl2N2O3
Molecular Weight485.50 g/mol
Exact Mass484.23
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H36N2O3.2ClH/c1-29-23-6-3-2-5-22(23)27-10-8-26(9-11-27)7-4-12-30-24(28)25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3;2*1H
InChIKeyXBZNZNBLRDKFIG-UHFFFAOYSA-N
XLogP4.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-(adamantylcarbonyl)-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-L-prolinamide
CID 44431017
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45262366

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride (CID 45262372) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride is COc1ccccc1N1CCN(CCCOC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
The InChIKey is XBZNZNBLRDKFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3.2ClH/c1-29-23-6-3-2-5-22(23)27-10-8-26(9-11-27)7-4-12-30-24(28)25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3;2*1H.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride has a molecular weight of 485.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 45262372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).