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

C29H40Cl2FN5O2 — CID 54576803

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C29H38FN5O2.2ClH/c1-5-7-27-32-28(22(4)35(27)24-12-10-23(30)11-13-24)29(37)31-18-25(36)19-33-14-16-34(17-15-33)26-9-6-8-20(2)21(26)3;;/h6,8-13,25,36H,5,7,14-19H2,1-4H3,(H,31,37);2*1H
InChIKeyNCYZHKYGOQPNHK-UHFFFAOYSA-N
MW580.58 g/mol
LogP4.65
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54576803) has the molecular formula C29H40Cl2FN5O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
PubChem CID54576803
Molecular FormulaC29H40Cl2FN5O2
Molecular Weight580.58 g/mol
Exact Mass579.25
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C29H38FN5O2.2ClH/c1-5-7-27-32-28(22(4)35(27)24-12-10-23(30)11-13-24)29(37)31-18-25(36)19-33-14-16-34(17-15-33)26-9-6-8-20(2)21(26)3;;/h6,8-13,25,36H,5,7,14-19H2,1-4H3,(H,31,37);2*1H
InChIKeyNCYZHKYGOQPNHK-UHFFFAOYSA-N
XLogP4.65
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11627742
CID 11627742
CID 11996351
CID 11996351
CID 54577447
CID 54577447
CID 54577449
CID 54577449
CID 54576153
CID 54576153
CID 54576594
CID 54576594
CID 54577010
CID 54577010
CID 54577012
CID 54577012
CID 54577014
CID 54577014
CID 54577018
CID 54577018
CID 54577236
CID 54577236
CID 54577448
CID 54577448

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54576803) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-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-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is NCYZHKYGOQPNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2.2ClH/c1-5-7-27-32-28(22(4)35(27)24-12-10-23(30)11-13-24)29(37)31-18-25(36)19-33-14-16-34(17-15-33)26-9-6-8-20(2)21(26)3;;/h6,8-13,25,36H,5,7,14-19H2,1-4H3,(H,31,37);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 580.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54576803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).