3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one

C25H32N4O — CID 164623198

IUPAC3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCc1cccc(Cn2c(CN3CCN(C(=O)CC(C)C)CC3)nc3ccccc32)c1
InChIInChI=1S/C25H32N4O/c1-19(2)15-25(30)28-13-11-27(12-14-28)18-24-26-22-9-4-5-10-23(22)29(24)17-21-8-6-7-20(3)16-21/h4-10,16,19H,11-15,17-18H2,1-3H3
InChIKeyVHUJTJZAKIGOMJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.08
Rot. Bonds6

About 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 164623198) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID164623198
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCc1cccc(Cn2c(CN3CCN(C(=O)CC(C)C)CC3)nc3ccccc32)c1
InChIInChI=1S/C25H32N4O/c1-19(2)15-25(30)28-13-11-27(12-14-28)18-24-26-22-9-4-5-10-23(22)29(24)17-21-8-6-7-20(3)16-21/h4-10,16,19H,11-15,17-18H2,1-3H3
InChIKeyVHUJTJZAKIGOMJ-UHFFFAOYSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 164619930
1-[(3-methylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878943
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742
4-[(1-ethylbenzimidazol-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75438563
N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 16975159
N-[1-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972530
1-[4-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 134084276
2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980386
1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 87065826
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
4-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976528

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one (CID 164623198) is 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one is Cc1cccc(Cn2c(CN3CCN(C(=O)CC(C)C)CC3)nc3ccccc32)c1.
What is the InChIKey of 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is VHUJTJZAKIGOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-19(2)15-25(30)28-13-11-27(12-14-28)18-24-26-22-9-4-5-10-23(22)29(24)17-21-8-6-7-20(3)16-21/h4-10,16,19H,11-15,17-18H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 404.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 164623198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).