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

C33H41Cl2N5O3 — CID 54576369

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIInChI=1S/C33H39N5O3.2ClH/c1-23-9-8-12-30(24(23)2)37-19-17-36(18-20-37)22-28(39)21-34-33(40)31-25(3)38(27-13-15-29(41-4)16-14-27)32(35-31)26-10-6-5-7-11-26;;/h5-16,28,39H,17-22H2,1-4H3,(H,34,40);2*1H
InChIKeyKEZOYKSAZRTJCI-UHFFFAOYSA-N
MW626.63 g/mol
LogP5.23
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54576369) has the molecular formula C33H41Cl2N5O3 and a molecular weight of 626.63 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54576369
Molecular FormulaC33H41Cl2N5O3
Molecular Weight626.63 g/mol
Exact Mass625.26
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIInChI=1S/C33H39N5O3.2ClH/c1-23-9-8-12-30(24(23)2)37-19-17-36(18-20-37)22-28(39)21-34-33(40)31-25(3)38(27-13-15-29(41-4)16-14-27)32(35-31)26-10-6-5-7-11-26;;/h5-16,28,39H,17-22H2,1-4H3,(H,34,40);2*1H
InChIKeyKEZOYKSAZRTJCI-UHFFFAOYSA-N
XLogP5.23
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 55.23
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-phenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 54576369) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-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-phenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is COc1ccc(-n2c(-c3ccccc3)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)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is KEZOYKSAZRTJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3.2ClH/c1-23-9-8-12-30(24(23)2)37-19-17-36(18-20-37)22-28(39)21-34-33(40)31-25(3)38(27-13-15-29(41-4)16-14-27)32(35-31)26-10-6-5-7-11-26;;/h5-16,28,39H,17-22H2,1-4H3,(H,34,40);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-phenylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 626.63 g/mol, XLogP of 5.23, 9 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-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54576369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).