N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride

C31H43Cl2N3O — CID 10460034

IUPACN-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(N[C@@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H41N3O.2ClH/c35-30(31-19-26-15-27(20-31)17-28(16-26)21-31)32-29(18-24-7-3-1-4-8-24)23-34-13-11-33(12-14-34)22-25-9-5-2-6-10-25;;/h1-10,26-29H,11-23H2,(H,32,35);2*1H/t26?,27?,28?,29-,31?;;/m0../s1
InChIKeyBSEVZUGULPURMT-WNMKDHHXSA-N
MW544.61 g/mol
LogP5.59
Rot. Bonds8

About N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride

N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 10460034) has the molecular formula C31H43Cl2N3O and a molecular weight of 544.61 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride
PubChem CID10460034
Molecular FormulaC31H43Cl2N3O
Molecular Weight544.61 g/mol
Exact Mass543.28
IUPAC NameN-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(N[C@@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H41N3O.2ClH/c35-30(31-19-26-15-27(20-31)17-28(16-26)21-31)32-29(18-24-7-3-1-4-8-24)23-34-13-11-33(12-14-34)22-25-9-5-2-6-10-25;;/h1-10,26-29H,11-23H2,(H,32,35);2*1H/t26?,27?,28?,29-,31?;;/m0../s1
InChIKeyBSEVZUGULPURMT-WNMKDHHXSA-N
XLogP5.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride (CID 10460034) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride is Cl.Cl.O=C(N[C@@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is BSEVZUGULPURMT-WNMKDHHXSA-N. The full InChI is InChI=1S/C31H41N3O.2ClH/c35-30(31-19-26-15-27(20-31)17-28(16-26)21-31)32-29(18-24-7-3-1-4-8-24)23-34-13-11-33(12-14-34)22-25-9-5-2-6-10-25;;/h1-10,26-29H,11-23H2,(H,32,35);2*1H/t26?,27?,28?,29-,31?;;/m0../s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride?
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 544.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 10460034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).