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

C30H43Cl2N5O3 — CID 54576153

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIInChI=1S/C30H41N5O3.2ClH/c1-6-8-28-32-29(23(4)35(28)24-11-13-26(38-5)14-12-24)30(37)31-19-25(36)20-33-15-17-34(18-16-33)27-10-7-9-21(2)22(27)3;;/h7,9-14,25,36H,6,8,15-20H2,1-5H3,(H,31,37);2*1H
InChIKeyWNWCRDAUDPBIJU-UHFFFAOYSA-N
MW592.61 g/mol
LogP4.52
Rot. Bonds10

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54576153) has the molecular formula C30H43Cl2N5O3 and a molecular weight of 592.61 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
PubChem CID54576153
Molecular FormulaC30H43Cl2N5O3
Molecular Weight592.61 g/mol
Exact Mass591.27
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIInChI=1S/C30H41N5O3.2ClH/c1-6-8-28-32-29(23(4)35(28)24-11-13-26(38-5)14-12-24)30(37)31-19-25(36)20-33-15-17-34(18-16-33)27-10-7-9-21(2)22(27)3;;/h7,9-14,25,36H,6,8,15-20H2,1-5H3,(H,31,37);2*1H
InChIKeyWNWCRDAUDPBIJU-UHFFFAOYSA-N
XLogP4.52
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54576153) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is WNWCRDAUDPBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3.2ClH/c1-6-8-28-32-29(23(4)35(28)24-11-13-26(38-5)14-12-24)30(37)31-19-25(36)20-33-15-17-34(18-16-33)27-10-7-9-21(2)22(27)3;;/h7,9-14,25,36H,6,8,15-20H2,1-5H3,(H,31,37);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 592.61 g/mol, XLogP of 4.52, 10 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)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54576153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).