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

C25H39Cl2N3O2 — CID 45262467

IUPACN-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(C[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H37N3O2.2ClH/c1-18(26-24(29)25-14-19-11-20(15-25)13-21(12-19)16-25)17-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2;;/h3-6,18-21H,7-17H2,1-2H3,(H,26,29);2*1H/t18-,19?,20?,21?,25?;;/m1../s1
InChIKeyBMJVZFOWZUOFDL-COWNNTTNSA-N
MW484.51 g/mol
LogP4.38
Rot. Bonds6

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

N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45262467) has the molecular formula C25H39Cl2N3O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45262467
Molecular FormulaC25H39Cl2N3O2
Molecular Weight484.51 g/mol
Exact Mass483.24
IUPAC NameN-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(C[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C25H37N3O2.2ClH/c1-18(26-24(29)25-14-19-11-20(15-25)13-21(12-19)16-25)17-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2;;/h3-6,18-21H,7-17H2,1-2H3,(H,26,29);2*1H/t18-,19?,20?,21?,25?;;/m1../s1
InChIKeyBMJVZFOWZUOFDL-COWNNTTNSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride (CID 45262467) is N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride is COc1ccccc1N1CCN(C[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is BMJVZFOWZUOFDL-COWNNTTNSA-N. The full InChI is InChI=1S/C25H37N3O2.2ClH/c1-18(26-24(29)25-14-19-11-20(15-25)13-21(12-19)16-25)17-27-7-9-28(10-8-27)22-5-3-4-6-23(22)30-2;;/h3-6,18-21H,7-17H2,1-2H3,(H,26,29);2*1H/t18-,19?,20?,21?,25?;;/m1../s1.
What are the key properties of N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 484.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45262467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).