1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride

C25H40Cl2N4O2 — CID 45265241

IUPAC1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H38N4O2.2ClH/c1-31-23-6-3-2-5-22(23)29-11-9-28(10-12-29)8-4-7-26-24(30)27-25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3,(H2,26,27,30);2*1H
InChIKeyPMWAJBNEYINHIL-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.32
Rot. Bonds7

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

1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride (PubChem CID 45265241) has the molecular formula C25H40Cl2N4O2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride
PubChem CID45265241
Molecular FormulaC25H40Cl2N4O2
Molecular Weight499.53 g/mol
Exact Mass498.25
IUPAC Name1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H38N4O2.2ClH/c1-31-23-6-3-2-5-22(23)29-11-9-28(10-12-29)8-4-7-26-24(30)27-25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3,(H2,26,27,30);2*1H
InChIKeyPMWAJBNEYINHIL-UHFFFAOYSA-N
XLogP4.32
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride?
The IUPAC name of 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride (CID 45265241) is 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride is COc1ccccc1N1CCN(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride?
The InChIKey is PMWAJBNEYINHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2.2ClH/c1-31-23-6-3-2-5-22(23)29-11-9-28(10-12-29)8-4-7-26-24(30)27-25-16-19-13-20(17-25)15-21(14-19)18-25;;/h2-3,5-6,19-21H,4,7-18H2,1H3,(H2,26,27,30);2*1H.
What are the key properties of 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride?
1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride has a molecular weight of 499.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride is sourced from PubChem (CID 45265241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).