N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride

C27H37Cl2N5O2 — CID 54577447

IUPACN-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C27H35N5O2.2ClH/c1-19-9-8-12-25(20(19)2)31-15-13-30(14-16-31)18-24(33)17-28-27(34)26-21(3)32(22(4)29-26)23-10-6-5-7-11-23;;/h5-12,24,33H,13-18H2,1-4H3,(H,28,34);2*1H/t24-;;/m1../s1
InChIKeyZEERPTKETJJYHM-PPLJNSMQSA-N
MW534.53 g/mol
LogP3.86
Rot. Bonds7

About N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride

N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577447) has the molecular formula C27H37Cl2N5O2 and a molecular weight of 534.53 g/mol. Its IUPAC name is N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577447
Molecular FormulaC27H37Cl2N5O2
Molecular Weight534.53 g/mol
Exact Mass533.23
IUPAC NameN-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C27H35N5O2.2ClH/c1-19-9-8-12-25(20(19)2)31-15-13-30(14-16-31)18-24(33)17-28-27(34)26-21(3)32(22(4)29-26)23-10-6-5-7-11-23;;/h5-12,24,33H,13-18H2,1-4H3,(H,28,34);2*1H/t24-;;/m1../s1
InChIKeyZEERPTKETJJYHM-PPLJNSMQSA-N
XLogP3.86
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride (CID 54577447) is N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is ZEERPTKETJJYHM-PPLJNSMQSA-N. The full InChI is InChI=1S/C27H35N5O2.2ClH/c1-19-9-8-12-25(20(19)2)31-15-13-30(14-16-31)18-24(33)17-28-27(34)26-21(3)32(22(4)29-26)23-10-6-5-7-11-23;;/h5-12,24,33H,13-18H2,1-4H3,(H,28,34);2*1H/t24-;;/m1../s1.
What are the key properties of N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride?
N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 534.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).