1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride

C29H39Cl2N5O4 — CID 54577243

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C29H37N5O4.2ClH/c1-19-6-5-7-25(20(19)2)33-12-10-32(11-13-33)18-24(35)17-30-29(36)28-21(3)34(22(4)31-28)23-8-9-26-27(16-23)38-15-14-37-26;;/h5-9,16,24,35H,10-15,17-18H2,1-4H3,(H,30,36);2*1H
InChIKeyVJBXPFKNFQRVPS-UHFFFAOYSA-N
MW592.57 g/mol
LogP3.63
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577243) has the molecular formula C29H39Cl2N5O4 and a molecular weight of 592.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577243
Molecular FormulaC29H39Cl2N5O4
Molecular Weight592.57 g/mol
Exact Mass591.24
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C29H37N5O4.2ClH/c1-19-6-5-7-25(20(19)2)33-12-10-32(11-13-33)18-24(35)17-30-29(36)28-21(3)34(22(4)31-28)23-8-9-26-27(16-23)38-15-14-37-26;;/h5-9,16,24,35H,10-15,17-18H2,1-4H3,(H,30,36);2*1H
InChIKeyVJBXPFKNFQRVPS-UHFFFAOYSA-N
XLogP3.63
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (CID 54577243) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is VJBXPFKNFQRVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4.2ClH/c1-19-6-5-7-25(20(19)2)33-12-10-32(11-13-33)18-24(35)17-30-29(36)28-21(3)34(22(4)31-28)23-8-9-26-27(16-23)38-15-14-37-26;;/h5-9,16,24,35H,10-15,17-18H2,1-4H3,(H,30,36);2*1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 592.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).