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

C25H39Cl2N3O2 — CID 45262459

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H37N3O2.2ClH/c1-30-23-6-3-2-5-22(23)28-11-9-27(10-12-28)8-4-7-26-24(29)25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3,(H,26,29);2*1H
InChIKeyMQKXGGMYMBXIPI-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.38
Rot. Bonds7

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

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45262459) has the molecular formula C25H39Cl2N3O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45262459
Molecular FormulaC25H39Cl2N3O2
Molecular Weight484.51 g/mol
Exact Mass483.24
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H37N3O2.2ClH/c1-30-23-6-3-2-5-22(23)28-11-9-27(10-12-28)8-4-7-26-24(29)25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3,(H,26,29);2*1H
InChIKeyMQKXGGMYMBXIPI-UHFFFAOYSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride (CID 45262459) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride is COc1ccccc1N1CCN(CCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is MQKXGGMYMBXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2.2ClH/c1-30-23-6-3-2-5-22(23)28-11-9-27(10-12-28)8-4-7-26-24(29)25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3,(H,26,29);2*1H.
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 484.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45262459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).