1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one

C23H26N4O3 — CID 45487307

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
SMILESCc1nc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2[nH]1
InChIInChI=1S/C23H26N4O3/c1-15-14-26(23(29)18-8-5-4-6-9-18)12-13-27(15)22(28)16(2)30-20-11-7-10-19-21(20)25-17(3)24-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16?/m1/s1
InChIKeyNEHXLWBZDUOFAT-AAFJCEBUSA-N
MW406.49 g/mol
LogP3.01
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one (PubChem CID 45487307) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
PubChem CID45487307
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
SMILESCc1nc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2[nH]1
InChIInChI=1S/C23H26N4O3/c1-15-14-26(23(29)18-8-5-4-6-9-18)12-13-27(15)22(28)16(2)30-20-11-7-10-19-21(20)25-17(3)24-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16?/m1/s1
InChIKeyNEHXLWBZDUOFAT-AAFJCEBUSA-N
XLogP3.01
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one (CID 45487307) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one is Cc1nc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2[nH]1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one?
The InChIKey is NEHXLWBZDUOFAT-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-14-26(23(29)18-8-5-4-6-9-18)12-13-27(15)22(28)16(2)30-20-11-7-10-19-21(20)25-17(3)24-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16?/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one has a molecular weight of 406.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one is sourced from PubChem (CID 45487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).