N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride

C26H41Cl2N3O — CID 45262392

IUPACN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(C[C@@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1C.Cl.Cl
InChIInChI=1S/C26H39N3O.2ClH/c1-18-5-4-6-24(20(18)3)29-9-7-28(8-10-29)17-19(2)27-25(30)26-14-21-11-22(15-26)13-23(12-21)16-26;;/h4-6,19,21-23H,7-17H2,1-3H3,(H,27,30);2*1H/t19-,21?,22?,23?,26?;;/m1../s1
InChIKeyGXVDGRABEOWIDJ-NWPZFQLDSA-N
MW482.54 g/mol
LogP4.99
Rot. Bonds5

About N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride

N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45262392) has the molecular formula C26H41Cl2N3O and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45262392
Molecular FormulaC26H41Cl2N3O
Molecular Weight482.54 g/mol
Exact Mass481.26
IUPAC NameN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(C[C@@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1C.Cl.Cl
InChIInChI=1S/C26H39N3O.2ClH/c1-18-5-4-6-24(20(18)3)29-9-7-28(8-10-29)17-19(2)27-25(30)26-14-21-11-22(15-26)13-23(12-21)16-26;;/h4-6,19,21-23H,7-17H2,1-3H3,(H,27,30);2*1H/t19-,21?,22?,23?,26?;;/m1../s1
InChIKeyGXVDGRABEOWIDJ-NWPZFQLDSA-N
XLogP4.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
CID 81091395
2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
CID 104681822
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8582985
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 98755354

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride (CID 45262392) is N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride is Cc1cccc(N2CCN(C[C@@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is GXVDGRABEOWIDJ-NWPZFQLDSA-N. The full InChI is InChI=1S/C26H39N3O.2ClH/c1-18-5-4-6-24(20(18)3)29-9-7-28(8-10-29)17-19(2)27-25(30)26-14-21-11-22(15-26)13-23(12-21)16-26;;/h4-6,19,21-23H,7-17H2,1-3H3,(H,27,30);2*1H/t19-,21?,22?,23?,26?;;/m1../s1.
What are the key properties of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride?
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 482.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-yl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45262392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).