N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride

C28H39Cl2N5O3 — CID 54576149

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIInChI=1S/C28H37N5O3.2ClH/c1-19-7-6-8-26(20(19)2)32-15-13-31(14-16-32)18-24(34)17-29-28(35)27-21(3)33(22(4)30-27)23-9-11-25(36-5)12-10-23;;/h6-12,24,34H,13-18H2,1-5H3,(H,29,35);2*1H
InChIKeyZTWIBBACQZFZIB-UHFFFAOYSA-N
MW564.56 g/mol
LogP3.87
Rot. Bonds8

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54576149) has the molecular formula C28H39Cl2N5O3 and a molecular weight of 564.56 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
PubChem CID54576149
Molecular FormulaC28H39Cl2N5O3
Molecular Weight564.56 g/mol
Exact Mass563.24
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIInChI=1S/C28H37N5O3.2ClH/c1-19-7-6-8-26(20(19)2)32-15-13-31(14-16-32)18-24(34)17-29-28(35)27-21(3)33(22(4)30-27)23-9-11-25(36-5)12-10-23;;/h6-12,24,34H,13-18H2,1-5H3,(H,29,35);2*1H
InChIKeyZTWIBBACQZFZIB-UHFFFAOYSA-N
XLogP3.87
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 54577447
CID 54577447
CID 54577449
CID 54577449
CID 54576153
CID 54576153
CID 54576369
CID 54576369
CID 54576594
CID 54576594
CID 54576803
CID 54576803
CID 54577243
CID 54577243
CID 54577435
CID 54577435
CID 54577439
CID 54577439
CID 54577446
CID 54577446
CID 54577448
CID 54577448
CID 54577665
CID 54577665

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (CID 54576149) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is ZTWIBBACQZFZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3.2ClH/c1-19-7-6-8-26(20(19)2)32-15-13-31(14-16-32)18-24(34)17-29-28(35)27-21(3)33(22(4)30-27)23-9-11-25(36-5)12-10-23;;/h6-12,24,34H,13-18H2,1-5H3,(H,29,35);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 564.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54576149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).